3-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid

C16H15NO4S — CID 2386003

IUPAC3-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C16H15NO4S/c1-2-11-17(14-8-4-3-5-9-14)22(20,21)15-10-6-7-13(12-15)16(18)19/h2-10,12H,1,11H2,(H,18,19)
InChIKeyFOCXDNHATGXDNM-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.77
Rot. Bonds6

About 3-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid

3-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid (PubChem CID 2386003) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 3-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid
PubChem CID2386003
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name3-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C16H15NO4S/c1-2-11-17(14-8-4-3-5-9-14)22(20,21)15-10-6-7-13(12-15)16(18)19/h2-10,12H,1,11H2,(H,18,19)
InChIKeyFOCXDNHATGXDNM-UHFFFAOYSA-N
XLogP2.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid (CID 2386003) is 3-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid is C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid?
The InChIKey is FOCXDNHATGXDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-2-11-17(14-8-4-3-5-9-14)22(20,21)15-10-6-7-13(12-15)16(18)19/h2-10,12H,1,11H2,(H,18,19).
What are the key properties of 3-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid?
3-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid has a molecular weight of 317.37 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 2386003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).