3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid

C13H14ClNO4S — CID 107191557

IUPAC3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1SC1CCCCC1
InChIInChI=1S/C13H14ClNO4S/c14-11-7-8(15(18)19)6-10(13(16)17)12(11)20-9-4-2-1-3-5-9/h6-7,9H,1-5H2,(H,16,17)
InChIKeyYRUMJMRQZFIMPV-UHFFFAOYSA-N
MW315.78 g/mol
LogP4.37
Rot. Bonds4

About 3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid

3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid (PubChem CID 107191557) has the molecular formula C13H14ClNO4S and a molecular weight of 315.78 g/mol. Its IUPAC name is 3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid
PubChem CID107191557
Molecular FormulaC13H14ClNO4S
Molecular Weight315.78 g/mol
Exact Mass315.03
IUPAC Name3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1SC1CCCCC1
InChIInChI=1S/C13H14ClNO4S/c14-11-7-8(15(18)19)6-10(13(16)17)12(11)20-9-4-2-1-3-5-9/h6-7,9H,1-5H2,(H,16,17)
InChIKeyYRUMJMRQZFIMPV-UHFFFAOYSA-N
XLogP4.37
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 54.37
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

3-chloro-2-cyclopentylsulfanyl-5-nitrobenzoic acid
CID 107191608
2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107189758
5-cyclohexylsulfanyl-2-nitrobenzoic acid
CID 55025041
3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid
CID 107190103
3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid
CID 107191553
3-chloro-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107191488
3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 107189705
3-chloro-5-nitro-2-(oxan-2-ylmethylamino)benzoic acid
CID 107190460
3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid
CID 107191510
3-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 107191648
3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid
CID 107190519
2-cyclopentylsulfanyl-5-nitrobenzamide
CID 84594639

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid (CID 107191557) is 3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1SC1CCCCC1.
What is the InChIKey of 3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid?
The InChIKey is YRUMJMRQZFIMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4S/c14-11-7-8(15(18)19)6-10(13(16)17)12(11)20-9-4-2-1-3-5-9/h6-7,9H,1-5H2,(H,16,17).
What are the key properties of 3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid?
3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid has a molecular weight of 315.78 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid is sourced from PubChem (CID 107191557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).