4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoic acid

C16H13ClFNO4S — CID 2388817

IUPAC4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoic acid
SMILESC=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C16H13ClFNO4S/c1-2-9-19(13-6-4-12(18)5-7-13)24(22,23)15-10-11(16(20)21)3-8-14(15)17/h2-8,10H,1,9H2,(H,20,21)
InChIKeyBNLMJDUQUYBCLZ-UHFFFAOYSA-N
MW369.80 g/mol
LogP3.56
Rot. Bonds6

About 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoic acid

4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoic acid (PubChem CID 2388817) has the molecular formula C16H13ClFNO4S and a molecular weight of 369.80 g/mol. Its IUPAC name is 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoic acid
PubChem CID2388817
Molecular FormulaC16H13ClFNO4S
Molecular Weight369.80 g/mol
Exact Mass369.02
IUPAC Name4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoic acid
SMILESC=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C16H13ClFNO4S/c1-2-9-19(13-6-4-12(18)5-7-13)24(22,23)15-10-11(16(20)21)3-8-14(15)17/h2-8,10H,1,9H2,(H,20,21)
InChIKeyBNLMJDUQUYBCLZ-UHFFFAOYSA-N
XLogP3.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 53.56
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 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoic acid (CID 2388817) is 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoic acid is C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoic acid?
The InChIKey is BNLMJDUQUYBCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO4S/c1-2-9-19(13-6-4-12(18)5-7-13)24(22,23)15-10-11(16(20)21)3-8-14(15)17/h2-8,10H,1,9H2,(H,20,21).
What are the key properties of 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoic acid?
4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoic acid has a molecular weight of 369.80 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoic acid is sourced from PubChem (CID 2388817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).