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1-Chloro-4-[(1,1,2,2,3,3,4,4-octafluorobutyl)sulfanyl]benzene

PubChem CID
15711442
Structure
1-Chloro-4-[(1,1,2,2,3,3,4,4-octafluorobutyl)sulfanyl]benzene_small.png
1-Chloro-4-[(1,1,2,2,3,3,4,4-octafluorobutyl)sulfanyl]benzene_3D_Structure.png
Molecular Formula
Synonyms
  • 138451-16-8
  • 1-Chloro-4-[(1,1,2,2,3,3,4,4-octafluorobutyl)sulfanyl]benzene
  • DTXSID60577208
Molecular Weight
344.65 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-02-12
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-Chloro-4-[(1,1,2,2,3,3,4,4-octafluorobutyl)sulfanyl]benzene.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-chloro-4-(1,1,2,2,3,3,4,4-octafluorobutylsulfanyl)benzene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C10H5ClF8S/c11-5-1-3-6(4-2-5)20-10(18,19)9(16,17)8(14,15)7(12)13/h1-4,7H
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

ZOWTVJKIBCHJFG-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C1=CC(=CC=C1SC(C(C(C(F)F)(F)F)(F)F)(F)F)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C10H5ClF8S
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

138451-16-8

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji Number

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
344.65 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
343.9672743 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
343.9672743 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
25.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
327
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 19F NMR Spectra

Instrument Name
SEE COMMENT
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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6 Chemical Vendors

7 Classification

7.1 EPA DSSTox Classification

7.2 PFAS and Fluorinated Organic Compounds in PubChem

7.3 EPA Substance Registry Services Tree

8 Information Sources

CONTENTS