4-(2-cyclohexylethoxycarbonyl)-2-methylbenzenesulfonic acid

C16H22O5S — CID 89364831

IUPAC4-(2-cyclohexylethoxycarbonyl)-2-methylbenzenesulfonic acid
SMILESCc1cc(C(=O)OCCC2CCCCC2)ccc1S(=O)(=O)O
InChIInChI=1S/C16H22O5S/c1-12-11-14(7-8-15(12)22(18,19)20)16(17)21-10-9-13-5-3-2-4-6-13/h7-8,11,13H,2-6,9-10H2,1H3,(H,18,19,20)
InChIKeyLRDJPHRTTYQFHC-UHFFFAOYSA-N
MW326.41 g/mol
LogP3.37
Rot. Bonds5

About 4-(2-cyclohexylethoxycarbonyl)-2-methylbenzenesulfonic acid

4-(2-cyclohexylethoxycarbonyl)-2-methylbenzenesulfonic acid (PubChem CID 89364831) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is 4-(2-cyclohexylethoxycarbonyl)-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(2-cyclohexylethoxycarbonyl)-2-methylbenzenesulfonic acid
PubChem CID89364831
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Name4-(2-cyclohexylethoxycarbonyl)-2-methylbenzenesulfonic acid
SMILESCc1cc(C(=O)OCCC2CCCCC2)ccc1S(=O)(=O)O
InChIInChI=1S/C16H22O5S/c1-12-11-14(7-8-15(12)22(18,19)20)16(17)21-10-9-13-5-3-2-4-6-13/h7-8,11,13H,2-6,9-10H2,1H3,(H,18,19,20)
InChIKeyLRDJPHRTTYQFHC-UHFFFAOYSA-N
XLogP3.37
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-cyclobutylethyl 4-amino-3-methylbenzoate
CID 106203085
2-cyclobutylethyl 4-bromo-3-chlorosulfonyl-5-methylbenzoate
CID 106206987
2-cyclohexylethyl 4-aminobenzoate
CID 114192361
2-cyclopropylethyl 2,4-dimethyl-5-sulfamoylbenzoate
CID 103715072
3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate
CID 91724487
3-cyclooctylpropyl 4-bromobenzoate
CID 123141211
2-cyclobutylethyl 3-amino-4-chlorobenzoate
CID 106202993
2-cyclopropylethyl 4-ethoxy-3-sulfamoylbenzoate
CID 106207062
2-cyclobutylethyl 4-sulfanylbenzoate
CID 106208001
4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106997804
ethyl 3-amino-4-(cyclohexylmethylamino)benzoate
CID 61305342
methyl 4-(3-cyclohexylpropanoylamino)-3-methylbenzoate
CID 38091591

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylethoxycarbonyl)-2-methylbenzenesulfonic acid?
The IUPAC name of 4-(2-cyclohexylethoxycarbonyl)-2-methylbenzenesulfonic acid (CID 89364831) is 4-(2-cyclohexylethoxycarbonyl)-2-methylbenzenesulfonic acid.
What is the SMILES notation for 4-(2-cyclohexylethoxycarbonyl)-2-methylbenzenesulfonic acid?
The canonical SMILES for 4-(2-cyclohexylethoxycarbonyl)-2-methylbenzenesulfonic acid is Cc1cc(C(=O)OCCC2CCCCC2)ccc1S(=O)(=O)O.
What is the InChIKey of 4-(2-cyclohexylethoxycarbonyl)-2-methylbenzenesulfonic acid?
The InChIKey is LRDJPHRTTYQFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5S/c1-12-11-14(7-8-15(12)22(18,19)20)16(17)21-10-9-13-5-3-2-4-6-13/h7-8,11,13H,2-6,9-10H2,1H3,(H,18,19,20).
What are the key properties of 4-(2-cyclohexylethoxycarbonyl)-2-methylbenzenesulfonic acid?
4-(2-cyclohexylethoxycarbonyl)-2-methylbenzenesulfonic acid has a molecular weight of 326.41 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethoxycarbonyl)-2-methylbenzenesulfonic acid is sourced from PubChem (CID 89364831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).