methyl (1S,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate

C15H20O6S — CID 90930082

IUPACmethyl (1S,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](O)C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C15H20O6S/c1-10-3-5-14(6-4-10)22(18,19)21-13-8-11(15(17)20-2)7-12(16)9-13/h3-6,11-13,16H,7-9H2,1-2H3/t11-,12-,13-/m0/s1
InChIKeyJITHOIDNPRRFQI-AVGNSLFASA-N
MW328.39 g/mol
LogP1.40
Rot. Bonds4

About methyl (1S,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate

methyl (1S,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (PubChem CID 90930082) has the molecular formula C15H20O6S and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl (1S,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
PubChem CID90930082
Molecular FormulaC15H20O6S
Molecular Weight328.39 g/mol
Exact Mass328.10
IUPAC Namemethyl (1S,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](O)C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C15H20O6S/c1-10-3-5-14(6-4-10)22(18,19)21-13-8-11(15(17)20-2)7-12(16)9-13/h3-6,11-13,16H,7-9H2,1-2H3/t11-,12-,13-/m0/s1
InChIKeyJITHOIDNPRRFQI-AVGNSLFASA-N
XLogP1.40
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (CID 90930082) is methyl (1S,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is COC(=O)[C@H]1C[C@H](O)C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl (1S,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The InChIKey is JITHOIDNPRRFQI-AVGNSLFASA-N. The full InChI is InChI=1S/C15H20O6S/c1-10-3-5-14(6-4-10)22(18,19)21-13-8-11(15(17)20-2)7-12(16)9-13/h3-6,11-13,16H,7-9H2,1-2H3/t11-,12-,13-/m0/s1.
What are the key properties of methyl (1S,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
methyl (1S,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 90930082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).