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CID 60750769

PubChem CID
60750769
Structure
CID 60750769_small.png
Molecular Formula
Status
Non-live
Molecular Weight
315.39 g/mol
Dates
  • Create:
    2012-10-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 60750769.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxy-4-methyl-5-(4-methylpentylsulfamoyl)benzoic acid

2.1.2 InChI

InChI=1S/C14H21NO5S/c1-9(2)5-4-6-15-21(19,20)13-8-11(14(17)18)12(16)7-10(13)3/h7-9,15-16H,4-6H2,1-3H3,(H,17,18)

2.1.3 InChIKey

DMPSOIKMPAHXHZ-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=C(C=C1S(=O)(=O)NCCCC(C)C)C(=O)O)O

2.2 Molecular Formula

C14H21NO5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
315.39 g/mol
Property Name
XLogP3-AA
Property Value
3
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
7
Property Name
Exact Mass
Property Value
315.11404394 g/mol
Property Name
Monoisotopic Mass
Property Value
315.11404394 g/mol
Property Name
Topological Polar Surface Area
Property Value
112 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
443
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