3-(benzylsulfonylamino)benzoic acid

C14H13NO4S — CID 8512303

IUPAC3-(benzylsulfonylamino)benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C14H13NO4S/c16-14(17)12-7-4-8-13(9-12)15-20(18,19)10-11-5-2-1-3-6-11/h1-9,15H,10H2,(H,16,17)
InChIKeyQIKUOKKSPSEHEY-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.33
Rot. Bonds5

About 3-(benzylsulfonylamino)benzoic acid

3-(benzylsulfonylamino)benzoic acid (PubChem CID 8512303) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-(benzylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3-(benzylsulfonylamino)benzoic acid
PubChem CID8512303
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name3-(benzylsulfonylamino)benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C14H13NO4S/c16-14(17)12-7-4-8-13(9-12)15-20(18,19)10-11-5-2-1-3-6-11/h1-9,15H,10H2,(H,16,17)
InChIKeyQIKUOKKSPSEHEY-UHFFFAOYSA-N
XLogP2.33
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfonylamino)benzoic acid?
The IUPAC name of 3-(benzylsulfonylamino)benzoic acid (CID 8512303) is 3-(benzylsulfonylamino)benzoic acid.
What is the SMILES notation for 3-(benzylsulfonylamino)benzoic acid?
The canonical SMILES for 3-(benzylsulfonylamino)benzoic acid is O=C(O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1.
What is the InChIKey of 3-(benzylsulfonylamino)benzoic acid?
The InChIKey is QIKUOKKSPSEHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c16-14(17)12-7-4-8-13(9-12)15-20(18,19)10-11-5-2-1-3-6-11/h1-9,15H,10H2,(H,16,17).
What are the key properties of 3-(benzylsulfonylamino)benzoic acid?
3-(benzylsulfonylamino)benzoic acid has a molecular weight of 291.33 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfonylamino)benzoic acid is sourced from PubChem (CID 8512303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).