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CID 45334680

PubChem CID
45334680
Structure
CID 45334680_small.png
Molecular Formula
Status
Non-live
Molecular Weight
349.8 g/mol
Dates
  • Create:
    2010-05-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45334680.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-5-[3-(2-methylpropoxy)propylsulfamoyl]benzoic acid

2.1.2 InChI

InChI=1S/C14H20ClNO5S/c1-10(2)9-21-7-3-6-16-22(19,20)11-4-5-13(15)12(8-11)14(17)18/h4-5,8,10,16H,3,6-7,9H2,1-2H3,(H,17,18)

2.1.3 InChIKey

PZNSFWKZBVZHKG-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)COCCCNS(=O)(=O)C1=CC(=C(C=C1)Cl)C(=O)O

2.2 Molecular Formula

C14H20ClNO5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
349.8 g/mol
Property Name
XLogP3-AA
Property Value
2.6
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
349.0750716 g/mol
Property Name
Monoisotopic Mass
Property Value
349.0750716 g/mol
Property Name
Topological Polar Surface Area
Property Value
101 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
449
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS