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CID 45439600

PubChem CID
45439600
Structure
CID 45439600_small.png
Molecular Formula
Status
Non-live
Molecular Weight
365.4 g/mol
Dates
  • Create:
    2010-05-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45439600.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(1-adamantylmethylsulfamoyl)-2-hydroxybenzoic acid

2.1.2 InChI

InChI=1S/C18H23NO5S/c20-16-2-1-14(6-15(16)17(21)22)25(23,24)19-10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13,19-20H,3-5,7-10H2,(H,21,22)

2.1.3 InChIKey

IVBFMWAKJHQAOR-UHFFFAOYSA-N

2.1.4 SMILES

C1C2CC3CC1CC(C2)(C3)CNS(=O)(=O)C4=CC(=C(C=C4)O)C(=O)O

2.2 Molecular Formula

C18H23NO5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
365.4 g/mol
Property Name
XLogP3-AA
Property Value
3.5
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
365.12969401 g/mol
Property Name
Monoisotopic Mass
Property Value
365.12969401 g/mol
Property Name
Topological Polar Surface Area
Property Value
112 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
599
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