4-(4-chlorophenyl)sulfonyl-3-nitrobenzoic acid

C13H8ClNO6S — CID 2799837

IUPAC4-(4-chlorophenyl)sulfonyl-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8ClNO6S/c14-9-2-4-10(5-3-9)22(20,21)12-6-1-8(13(16)17)7-11(12)15(18)19/h1-7H,(H,16,17)
InChIKeyDSDQINSEXWXTEC-UHFFFAOYSA-N
MW341.73 g/mol
LogP2.78
Rot. Bonds4

About 4-(4-chlorophenyl)sulfonyl-3-nitrobenzoic acid

4-(4-chlorophenyl)sulfonyl-3-nitrobenzoic acid (PubChem CID 2799837) has the molecular formula C13H8ClNO6S and a molecular weight of 341.73 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-3-nitrobenzoic acid
PubChem CID2799837
Molecular FormulaC13H8ClNO6S
Molecular Weight341.73 g/mol
Exact Mass340.98
IUPAC Name4-(4-chlorophenyl)sulfonyl-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8ClNO6S/c14-9-2-4-10(5-3-9)22(20,21)12-6-1-8(13(16)17)7-11(12)15(18)19/h1-7H,(H,16,17)
InChIKeyDSDQINSEXWXTEC-UHFFFAOYSA-N
XLogP2.78
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.73
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-3-nitrobenzoic acid?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-3-nitrobenzoic acid (CID 2799837) is 4-(4-chlorophenyl)sulfonyl-3-nitrobenzoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-3-nitrobenzoic acid?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-3-nitrobenzoic acid is O=C(O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-3-nitrobenzoic acid?
The InChIKey is DSDQINSEXWXTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO6S/c14-9-2-4-10(5-3-9)22(20,21)12-6-1-8(13(16)17)7-11(12)15(18)19/h1-7H,(H,16,17).
What are the key properties of 4-(4-chlorophenyl)sulfonyl-3-nitrobenzoic acid?
4-(4-chlorophenyl)sulfonyl-3-nitrobenzoic acid has a molecular weight of 341.73 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-3-nitrobenzoic acid is sourced from PubChem (CID 2799837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).