4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid

C9H8ClNO4S — CID 67241677

IUPAC4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(SCCCl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8ClNO4S/c10-3-4-16-8-2-1-6(9(12)13)5-7(8)11(14)15/h1-2,5H,3-4H2,(H,12,13)
InChIKeyMYBGVMILQFDSKY-UHFFFAOYSA-N
MW261.69 g/mol
LogP2.62
Rot. Bonds5

About 4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid

4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid (PubChem CID 67241677) has the molecular formula C9H8ClNO4S and a molecular weight of 261.69 g/mol. Its IUPAC name is 4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid
PubChem CID67241677
Molecular FormulaC9H8ClNO4S
Molecular Weight261.69 g/mol
Exact Mass260.99
IUPAC Name4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(SCCCl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8ClNO4S/c10-3-4-16-8-2-1-6(9(12)13)5-7(8)11(14)15/h1-2,5H,3-4H2,(H,12,13)
InChIKeyMYBGVMILQFDSKY-UHFFFAOYSA-N
XLogP2.62
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.69
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid?
The IUPAC name of 4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid (CID 67241677) is 4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid?
The canonical SMILES for 4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid is O=C(O)c1ccc(SCCCl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid?
The InChIKey is MYBGVMILQFDSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4S/c10-3-4-16-8-2-1-6(9(12)13)5-7(8)11(14)15/h1-2,5H,3-4H2,(H,12,13).
What are the key properties of 4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid?
4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid has a molecular weight of 261.69 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid is sourced from PubChem (CID 67241677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).