4-[4-(4-chlorophenyl)-N-sulfinoanilino]benzoic acid

C19H14ClNO4S — CID 91377780

IUPAC4-[4-(4-chlorophenyl)-N-sulfinoanilino]benzoic acid
SMILESO=C(O)c1ccc(N(c2ccc(-c3ccc(Cl)cc3)cc2)S(=O)O)cc1
InChIInChI=1S/C19H14ClNO4S/c20-16-7-1-13(2-8-16)14-3-9-17(10-4-14)21(26(24)25)18-11-5-15(6-12-18)19(22)23/h1-12H,(H,22,23)(H,24,25)
InChIKeyHZPWPDPZKBSFNT-UHFFFAOYSA-N
MW387.84 g/mol
LogP4.98
Rot. Bonds5

About 4-[4-(4-chlorophenyl)-N-sulfinoanilino]benzoic acid

4-[4-(4-chlorophenyl)-N-sulfinoanilino]benzoic acid (PubChem CID 91377780) has the molecular formula C19H14ClNO4S and a molecular weight of 387.84 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-N-sulfinoanilino]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-N-sulfinoanilino]benzoic acid
PubChem CID91377780
Molecular FormulaC19H14ClNO4S
Molecular Weight387.84 g/mol
Exact Mass387.03
IUPAC Name4-[4-(4-chlorophenyl)-N-sulfinoanilino]benzoic acid
SMILESO=C(O)c1ccc(N(c2ccc(-c3ccc(Cl)cc3)cc2)S(=O)O)cc1
InChIInChI=1S/C19H14ClNO4S/c20-16-7-1-13(2-8-16)14-3-9-17(10-4-14)21(26(24)25)18-11-5-15(6-12-18)19(22)23/h1-12H,(H,22,23)(H,24,25)
InChIKeyHZPWPDPZKBSFNT-UHFFFAOYSA-N
XLogP4.98
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro(13C)benzoic acid
CID 66995527
cesium;4-chlorobenzoic acid;fluoride
CID 175696882
4-chlorobenzoic acid;molecular hydrogen
CID 175545154
4-chlorobenzoic acid;fluoromethane
CID 174932068
4-(4-sulfinophenyl)benzoic acid
CID 66915219
1-(4-carboxy-N-sulfinatoanilino)-4-(4-methoxyphenyl)benzene
CID 91802821
4-[5-[3-(4-methyl-N-sulfinoanilino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid
CID 67057123
4-(4-chlorophenyl)benzoyl iodide
CID 90184448
4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid
CID 114790855
4-[[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-sulfinoamino]benzoic acid
CID 175564461
3-(4-chlorophenyl)benzoic acid
CID 2757419
terephthalic acid
CID 160582437

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-N-sulfinoanilino]benzoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)-N-sulfinoanilino]benzoic acid (CID 91377780) is 4-[4-(4-chlorophenyl)-N-sulfinoanilino]benzoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-N-sulfinoanilino]benzoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)-N-sulfinoanilino]benzoic acid is O=C(O)c1ccc(N(c2ccc(-c3ccc(Cl)cc3)cc2)S(=O)O)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-N-sulfinoanilino]benzoic acid?
The InChIKey is HZPWPDPZKBSFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO4S/c20-16-7-1-13(2-8-16)14-3-9-17(10-4-14)21(26(24)25)18-11-5-15(6-12-18)19(22)23/h1-12H,(H,22,23)(H,24,25).
What are the key properties of 4-[4-(4-chlorophenyl)-N-sulfinoanilino]benzoic acid?
4-[4-(4-chlorophenyl)-N-sulfinoanilino]benzoic acid has a molecular weight of 387.84 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-N-sulfinoanilino]benzoic acid is sourced from PubChem (CID 91377780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).