2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid

C14H10ClNO5S — CID 24749717

IUPAC2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid
SMILESCOc1ccc(Sc2ccc(Cl)cc2[N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C14H10ClNO5S/c1-21-9-3-5-12(10(7-9)14(17)18)22-13-4-2-8(15)6-11(13)16(19)20/h2-7H,1H3,(H,17,18)
InChIKeyCXIWEXWCRMKETC-UHFFFAOYSA-N
MW339.76 g/mol
LogP4.11
Rot. Bonds5

About 2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid

2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid (PubChem CID 24749717) has the molecular formula C14H10ClNO5S and a molecular weight of 339.76 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid
PubChem CID24749717
Molecular FormulaC14H10ClNO5S
Molecular Weight339.76 g/mol
Exact Mass339.00
IUPAC Name2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid
SMILESCOc1ccc(Sc2ccc(Cl)cc2[N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C14H10ClNO5S/c1-21-9-3-5-12(10(7-9)14(17)18)22-13-4-2-8(15)6-11(13)16(19)20/h2-7H,1H3,(H,17,18)
InChIKeyCXIWEXWCRMKETC-UHFFFAOYSA-N
XLogP4.11
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.76
LogP ≤ 54.11
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-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
2-(5-chloro-2-nitrophenoxy)-4-methoxybenzoic acid
CID 14489875
5-(4-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 63947377
4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid
CID 63083195
2-(4-methoxy-2-nitrophenyl)sulfanylacetic acid
CID 20522291
5-chloro-2-methoxy-3-nitrobenzoic acid
CID 43449069
5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid
CID 104700145
2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355225
5-(4-chloro-2-methylphenoxy)-2-nitrobenzoic acid
CID 29302699
N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-nitro-4-phenylsulfanylbenzamide
CID 2461554
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2637744

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid?
The IUPAC name of 2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid (CID 24749717) is 2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid.
What is the SMILES notation for 2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid?
The canonical SMILES for 2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid is COc1ccc(Sc2ccc(Cl)cc2[N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid?
The InChIKey is CXIWEXWCRMKETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO5S/c1-21-9-3-5-12(10(7-9)14(17)18)22-13-4-2-8(15)6-11(13)16(19)20/h2-7H,1H3,(H,17,18).
What are the key properties of 2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid?
2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid has a molecular weight of 339.76 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid is sourced from PubChem (CID 24749717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).