5-cyclohexylsulfanyl-2-nitrobenzoic acid

C13H15NO4S — CID 55025041

IUPAC5-cyclohexylsulfanyl-2-nitrobenzoic acid
SMILESO=C(O)c1cc(SC2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO4S/c15-13(16)11-8-10(6-7-12(11)14(17)18)19-9-4-2-1-3-5-9/h6-9H,1-5H2,(H,15,16)
InChIKeyIBVQDLOEIDNMSN-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.72
Rot. Bonds4

About 5-cyclohexylsulfanyl-2-nitrobenzoic acid

5-cyclohexylsulfanyl-2-nitrobenzoic acid (PubChem CID 55025041) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 5-cyclohexylsulfanyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-cyclohexylsulfanyl-2-nitrobenzoic acid
PubChem CID55025041
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name5-cyclohexylsulfanyl-2-nitrobenzoic acid
SMILESO=C(O)c1cc(SC2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO4S/c15-13(16)11-8-10(6-7-12(11)14(17)18)19-9-4-2-1-3-5-9/h6-9H,1-5H2,(H,15,16)
InChIKeyIBVQDLOEIDNMSN-UHFFFAOYSA-N
XLogP3.72
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.72
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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4-cyclopentylsulfanyl-3-nitrobenzoic acid
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N-(4-cyclopentylsulfanylphenyl)-2-nitrobenzamide
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5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-nitrobenzoic acid
CID 65320737
3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid
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5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid
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CID 59768667
CID 59768667
5-(2-cyclopentylethylamino)-2-nitrobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexylsulfanyl-2-nitrobenzoic acid?
The IUPAC name of 5-cyclohexylsulfanyl-2-nitrobenzoic acid (CID 55025041) is 5-cyclohexylsulfanyl-2-nitrobenzoic acid.
What is the SMILES notation for 5-cyclohexylsulfanyl-2-nitrobenzoic acid?
The canonical SMILES for 5-cyclohexylsulfanyl-2-nitrobenzoic acid is O=C(O)c1cc(SC2CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-cyclohexylsulfanyl-2-nitrobenzoic acid?
The InChIKey is IBVQDLOEIDNMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-13(16)11-8-10(6-7-12(11)14(17)18)19-9-4-2-1-3-5-9/h6-9H,1-5H2,(H,15,16).
What are the key properties of 5-cyclohexylsulfanyl-2-nitrobenzoic acid?
5-cyclohexylsulfanyl-2-nitrobenzoic acid has a molecular weight of 281.33 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexylsulfanyl-2-nitrobenzoic acid is sourced from PubChem (CID 55025041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).