4-cyclopentylsulfanyl-3-nitrobenzoic acid

C12H13NO4S — CID 5305268

IUPAC4-cyclopentylsulfanyl-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(SC2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO4S/c14-12(15)8-5-6-11(10(7-8)13(16)17)18-9-3-1-2-4-9/h5-7,9H,1-4H2,(H,14,15)
InChIKeyQFRRVRJMPRJHQD-UHFFFAOYSA-N
MW267.31 g/mol
LogP3.33
Rot. Bonds4

About 4-cyclopentylsulfanyl-3-nitrobenzoic acid

4-cyclopentylsulfanyl-3-nitrobenzoic acid (PubChem CID 5305268) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 4-cyclopentylsulfanyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-cyclopentylsulfanyl-3-nitrobenzoic acid
PubChem CID5305268
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name4-cyclopentylsulfanyl-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(SC2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO4S/c14-12(15)8-5-6-11(10(7-8)13(16)17)18-9-3-1-2-4-9/h5-7,9H,1-4H2,(H,14,15)
InChIKeyQFRRVRJMPRJHQD-UHFFFAOYSA-N
XLogP3.33
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 53.33
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

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5-cyclohexylsulfanyl-2-nitrobenzoic acid
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4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid
CID 67241677
4-methylsulfanyl-3-nitrobenzoic acid;4-methylsulfinyl-3-nitrobenzoic acid
CID 86756413
3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid
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4-(2-cyclohexylethylamino)-3-nitrobenzoic acid
CID 63538491
4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
CID 1249086
6-cyclopentylsulfanyl-5-nitropyridine-2-carboxylic acid
CID 114404840
2-cyclopentylsulfanyl-5-nitrobenzamide
CID 84594639
4-(4-bromo-2-nitrophenyl)sulfanyloxane
CID 62991760
3-nitro-4-pentylsulfanylbenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentylsulfanyl-3-nitrobenzoic acid?
The IUPAC name of 4-cyclopentylsulfanyl-3-nitrobenzoic acid (CID 5305268) is 4-cyclopentylsulfanyl-3-nitrobenzoic acid.
What is the SMILES notation for 4-cyclopentylsulfanyl-3-nitrobenzoic acid?
The canonical SMILES for 4-cyclopentylsulfanyl-3-nitrobenzoic acid is O=C(O)c1ccc(SC2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-cyclopentylsulfanyl-3-nitrobenzoic acid?
The InChIKey is QFRRVRJMPRJHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c14-12(15)8-5-6-11(10(7-8)13(16)17)18-9-3-1-2-4-9/h5-7,9H,1-4H2,(H,14,15).
What are the key properties of 4-cyclopentylsulfanyl-3-nitrobenzoic acid?
4-cyclopentylsulfanyl-3-nitrobenzoic acid has a molecular weight of 267.31 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylsulfanyl-3-nitrobenzoic acid is sourced from PubChem (CID 5305268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).