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CID 45335425

PubChem CID
45335425
Structure
CID 45335425_small.png
Molecular Formula
Status
Non-live
Molecular Weight
327.4 g/mol
Dates
  • Create:
    2010-05-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45335425.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[bis(2-methylpropyl)sulfamoyl]-4-methylbenzoic acid

2.1.2 InChI

InChI=1S/C16H25NO4S/c1-11(2)9-17(10-12(3)4)22(20,21)15-8-14(16(18)19)7-6-13(15)5/h6-8,11-12H,9-10H2,1-5H3,(H,18,19)

2.1.3 InChIKey

FLBRQZTWCBHXOP-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)N(CC(C)C)CC(C)C

2.2 Molecular Formula

C16H25NO4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
327.4 g/mol
Property Name
XLogP3-AA
Property Value
3.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
327.15042945 g/mol
Property Name
Monoisotopic Mass
Property Value
327.15042945 g/mol
Property Name
Topological Polar Surface Area
Property Value
83.1 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
457
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