4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-nitrobenzoic acid

C15H12ClNO6S — CID 2794568

IUPAC4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-nitrobenzoic acid
SMILESCc1cc(S(=O)(=O)c2ccc(C(=O)O)cc2[N+](=O)[O-])c(C)cc1Cl
InChIInChI=1S/C15H12ClNO6S/c1-8-6-14(9(2)5-11(8)16)24(22,23)13-4-3-10(15(18)19)7-12(13)17(20)21/h3-7H,1-2H3,(H,18,19)
InChIKeyPSOCCUYOZSQCOF-UHFFFAOYSA-N
MW369.78 g/mol
LogP3.40
Rot. Bonds4

About 4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-nitrobenzoic acid

4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-nitrobenzoic acid (PubChem CID 2794568) has the molecular formula C15H12ClNO6S and a molecular weight of 369.78 g/mol. Its IUPAC name is 4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-nitrobenzoic acid
PubChem CID2794568
Molecular FormulaC15H12ClNO6S
Molecular Weight369.78 g/mol
Exact Mass369.01
IUPAC Name4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-nitrobenzoic acid
SMILESCc1cc(S(=O)(=O)c2ccc(C(=O)O)cc2[N+](=O)[O-])c(C)cc1Cl
InChIInChI=1S/C15H12ClNO6S/c1-8-6-14(9(2)5-11(8)16)24(22,23)13-4-3-10(15(18)19)7-12(13)17(20)21/h3-7H,1-2H3,(H,18,19)
InChIKeyPSOCCUYOZSQCOF-UHFFFAOYSA-N
XLogP3.40
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.78
LogP ≤ 53.40
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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Related Compounds

1,5-dichloro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 2799609
1-chloro-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2,5-dimethylbenzene
CID 19736981
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
4-methylsulfanyl-3-nitrobenzoic acid;4-methylsulfonyl-3-nitrobenzoic acid
CID 87995060
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
CID 162263157
[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone
CID 4068054
[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 4105625
magnesium bis(5-chloro-4-methyl-2-nitrobenzenesulfonate)
CID 102504082
4-(2-chlorophenyl)sulfonyl-N-cyclohexyl-3-nitrobenzamide
CID 4105633
[4-(2-chlorophenyl)piperazin-1-yl]-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone
CID 4105634
4-(4-hydroxy-2-nitrophenyl)sulfonyl-3-nitrophenol
CID 19786005

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-nitrobenzoic acid?
The IUPAC name of 4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-nitrobenzoic acid (CID 2794568) is 4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-nitrobenzoic acid.
What is the SMILES notation for 4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-nitrobenzoic acid?
The canonical SMILES for 4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-nitrobenzoic acid is Cc1cc(S(=O)(=O)c2ccc(C(=O)O)cc2[N+](=O)[O-])c(C)cc1Cl.
What is the InChIKey of 4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-nitrobenzoic acid?
The InChIKey is PSOCCUYOZSQCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO6S/c1-8-6-14(9(2)5-11(8)16)24(22,23)13-4-3-10(15(18)19)7-12(13)17(20)21/h3-7H,1-2H3,(H,18,19).
What are the key properties of 4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-nitrobenzoic acid?
4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-nitrobenzoic acid has a molecular weight of 369.78 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-nitrobenzoic acid is sourced from PubChem (CID 2794568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).