4-[phenyl(phenylsulfanyl)sulfamoyl]benzoic acid

C19H15NO4S2 — CID 87453622

IUPAC4-[phenyl(phenylsulfanyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Sc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H15NO4S2/c21-19(22)15-11-13-18(14-12-15)26(23,24)20(16-7-3-1-4-8-16)25-17-9-5-2-6-10-17/h1-14H,(H,21,22)
InChIKeyCAQVHWIOZNTJIR-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.29
Rot. Bonds6

About 4-[phenyl(phenylsulfanyl)sulfamoyl]benzoic acid

4-[phenyl(phenylsulfanyl)sulfamoyl]benzoic acid (PubChem CID 87453622) has the molecular formula C19H15NO4S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-[phenyl(phenylsulfanyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[phenyl(phenylsulfanyl)sulfamoyl]benzoic acid
PubChem CID87453622
Molecular FormulaC19H15NO4S2
Molecular Weight385.47 g/mol
Exact Mass385.04
IUPAC Name4-[phenyl(phenylsulfanyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Sc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H15NO4S2/c21-19(22)15-11-13-18(14-12-15)26(23,24)20(16-7-3-1-4-8-16)25-17-9-5-2-6-10-17/h1-14H,(H,21,22)
InChIKeyCAQVHWIOZNTJIR-UHFFFAOYSA-N
XLogP4.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[phenyl(phenylsulfanyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[phenyl(phenylsulfanyl)sulfamoyl]benzoic acid (CID 87453622) is 4-[phenyl(phenylsulfanyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[phenyl(phenylsulfanyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[phenyl(phenylsulfanyl)sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)N(Sc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[phenyl(phenylsulfanyl)sulfamoyl]benzoic acid?
The InChIKey is CAQVHWIOZNTJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4S2/c21-19(22)15-11-13-18(14-12-15)26(23,24)20(16-7-3-1-4-8-16)25-17-9-5-2-6-10-17/h1-14H,(H,21,22).
What are the key properties of 4-[phenyl(phenylsulfanyl)sulfamoyl]benzoic acid?
4-[phenyl(phenylsulfanyl)sulfamoyl]benzoic acid has a molecular weight of 385.47 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[phenyl(phenylsulfanyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 87453622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).