2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid

C14H10ClNO4S — CID 114790123

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1SCc1ccc(Cl)cc1
InChIInChI=1S/C14H10ClNO4S/c15-10-3-1-9(2-4-10)8-21-13-7-11(16(19)20)5-6-12(13)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyRPIFWOUHLUMJKL-UHFFFAOYSA-N
MW323.76 g/mol
LogP4.24
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid

2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid (PubChem CID 114790123) has the molecular formula C14H10ClNO4S and a molecular weight of 323.76 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid
PubChem CID114790123
Molecular FormulaC14H10ClNO4S
Molecular Weight323.76 g/mol
Exact Mass323.00
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1SCc1ccc(Cl)cc1
InChIInChI=1S/C14H10ClNO4S/c15-10-3-1-9(2-4-10)8-21-13-7-11(16(19)20)5-6-12(13)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyRPIFWOUHLUMJKL-UHFFFAOYSA-N
XLogP4.24
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 54.24
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-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
CID 22227745
4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555047
3-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid
CID 114790124
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid
CID 66104410
2-(4-chlorophenyl)-4-nitrobenzoic acid
CID 53225851
4-chloro-2-[(4-nitrophenyl)methoxy]benzoic acid
CID 45418753
bis(4-nitrophthalic acid);zirconium
CID 5176883
1-chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene
CID 134930183
2-(4-chlorophenyl)-5-nitrobenzoic acid
CID 68803337
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-4-nitrobenzoic acid
CID 100974963

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid (CID 114790123) is 2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1SCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid?
The InChIKey is RPIFWOUHLUMJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4S/c15-10-3-1-9(2-4-10)8-21-13-7-11(16(19)20)5-6-12(13)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid?
2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid has a molecular weight of 323.76 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid is sourced from PubChem (CID 114790123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).