2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid

C14H10ClNO4S — CID 115555496

IUPAC2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1Sc1ccccc1C(=O)O
InChIInChI=1S/C14H10ClNO4S/c1-8-6-11(16(19)20)10(15)7-13(8)21-12-5-3-2-4-9(12)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyDRYNDBNOYRKGKM-UHFFFAOYSA-N
MW323.76 g/mol
LogP4.41
Rot. Bonds4

About 2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid

2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid (PubChem CID 115555496) has the molecular formula C14H10ClNO4S and a molecular weight of 323.76 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid
PubChem CID115555496
Molecular FormulaC14H10ClNO4S
Molecular Weight323.76 g/mol
Exact Mass323.00
IUPAC Name2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1Sc1ccccc1C(=O)O
InChIInChI=1S/C14H10ClNO4S/c1-8-6-11(16(19)20)10(15)7-13(8)21-12-5-3-2-4-9(12)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyDRYNDBNOYRKGKM-UHFFFAOYSA-N
XLogP4.41
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid
CID 46867676
4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid
CID 63083195
2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid
CID 5239281
3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid
CID 115542640
2-(2-methyl-4-nitrophenyl)sulfanylbenzoyl chloride
CID 58869364
benzene;2-nitrobenzoic acid
CID 19891435
3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid
CID 107191553
5-amino-4-(2-carboxyphenyl)sulfanyl-2-chlorobenzoic acid
CID 126719591
5-chloro-2-methyl-4-nitrobenzoyl chloride
CID 130894984
3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 63089661
4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
CID 1249086
2-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 61229419

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid?
The IUPAC name of 2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid (CID 115555496) is 2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid is Cc1cc([N+](=O)[O-])c(Cl)cc1Sc1ccccc1C(=O)O.
What is the InChIKey of 2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid?
The InChIKey is DRYNDBNOYRKGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4S/c1-8-6-11(16(19)20)10(15)7-13(8)21-12-5-3-2-4-9(12)14(17)18/h2-7H,1H3,(H,17,18).
What are the key properties of 2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid?
2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid has a molecular weight of 323.76 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 115555496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).