3-(octylsulfonylamino)benzoic acid

C15H23NO4S — CID 152726076

IUPAC3-(octylsulfonylamino)benzoic acid
SMILESCCCCCCCCS(=O)(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H23NO4S/c1-2-3-4-5-6-7-11-21(19,20)16-14-10-8-9-13(12-14)15(17)18/h8-10,12,16H,2-7,11H2,1H3,(H,17,18)
InChIKeyZWPXJFFBYVBIKZ-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.49
Rot. Bonds10

About 3-(octylsulfonylamino)benzoic acid

3-(octylsulfonylamino)benzoic acid (PubChem CID 152726076) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-(octylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3-(octylsulfonylamino)benzoic acid
PubChem CID152726076
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name3-(octylsulfonylamino)benzoic acid
SMILESCCCCCCCCS(=O)(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H23NO4S/c1-2-3-4-5-6-7-11-21(19,20)16-14-10-8-9-13(12-14)15(17)18/h8-10,12,16H,2-7,11H2,1H3,(H,17,18)
InChIKeyZWPXJFFBYVBIKZ-UHFFFAOYSA-N
XLogP3.49
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethoxyaniline;3-(hexadecylsulfonylamino)benzoic acid
CID 67685570
N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]octane-1-sulfonamide
CID 6075879
N-(2,5-dihydroxyphenyl)-3-(hexadecylsulfonylamino)benzamide
CID 19763169
3-[2-[2-(hexadecylsulfonylamino)phenyl]ethyl]benzoic acid
CID 68691257
N-(3-methoxyphenyl)nonane-1-sulfonamide
CID 43833954
3-heptylsulfonylbenzoic acid
CID 43322983
2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide
CID 88747731
N-(3-acetylphenyl)-4-chlorobutane-1-sulfonamide
CID 116814959
N-[3-(cyclopropanecarbonyl)phenyl]propane-1-sulfonamide
CID 112511038
4-[(3-acetylphenyl)sulfamoyl]butanoic acid
CID 28513930
3-(4-chlorobutylsulfonylamino)-N-propylbenzamide
CID 116815540
N,N-dimethyl-3-(propylsulfonylamino)benzamide
CID 46449543

Frequently Asked Questions

What is the IUPAC name of 3-(octylsulfonylamino)benzoic acid?
The IUPAC name of 3-(octylsulfonylamino)benzoic acid (CID 152726076) is 3-(octylsulfonylamino)benzoic acid.
What is the SMILES notation for 3-(octylsulfonylamino)benzoic acid?
The canonical SMILES for 3-(octylsulfonylamino)benzoic acid is CCCCCCCCS(=O)(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(octylsulfonylamino)benzoic acid?
The InChIKey is ZWPXJFFBYVBIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-2-3-4-5-6-7-11-21(19,20)16-14-10-8-9-13(12-14)15(17)18/h8-10,12,16H,2-7,11H2,1H3,(H,17,18).
What are the key properties of 3-(octylsulfonylamino)benzoic acid?
3-(octylsulfonylamino)benzoic acid has a molecular weight of 313.42 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octylsulfonylamino)benzoic acid is sourced from PubChem (CID 152726076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).