methyl (1S,3S,5S)-1-(benzenesulfonyloxy)-3-hydroxy-5-methylcyclohexane-1-carboxylate

C15H20O6S — CID 141041622

IUPACmethyl (1S,3S,5S)-1-(benzenesulfonyloxy)-3-hydroxy-5-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(OS(=O)(=O)c2ccccc2)C[C@@H](C)C[C@H](O)C1
InChIInChI=1S/C15H20O6S/c1-11-8-12(16)10-15(9-11,14(17)20-2)21-22(18,19)13-6-4-3-5-7-13/h3-7,11-12,16H,8-10H2,1-2H3/t11-,12-,15-/m0/s1
InChIKeyZWSXFBWNTWIZAK-HUBLWGQQSA-N
MW328.39 g/mol
LogP1.48
Rot. Bonds4

About methyl (1S,3S,5S)-1-(benzenesulfonyloxy)-3-hydroxy-5-methylcyclohexane-1-carboxylate

methyl (1S,3S,5S)-1-(benzenesulfonyloxy)-3-hydroxy-5-methylcyclohexane-1-carboxylate (PubChem CID 141041622) has the molecular formula C15H20O6S and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl (1S,3S,5S)-1-(benzenesulfonyloxy)-3-hydroxy-5-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,5S)-1-(benzenesulfonyloxy)-3-hydroxy-5-methylcyclohexane-1-carboxylate
PubChem CID141041622
Molecular FormulaC15H20O6S
Molecular Weight328.39 g/mol
Exact Mass328.10
IUPAC Namemethyl (1S,3S,5S)-1-(benzenesulfonyloxy)-3-hydroxy-5-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(OS(=O)(=O)c2ccccc2)C[C@@H](C)C[C@H](O)C1
InChIInChI=1S/C15H20O6S/c1-11-8-12(16)10-15(9-11,14(17)20-2)21-22(18,19)13-6-4-3-5-7-13/h3-7,11-12,16H,8-10H2,1-2H3/t11-,12-,15-/m0/s1
InChIKeyZWSXFBWNTWIZAK-HUBLWGQQSA-N
XLogP1.48
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 ≤ 51.48
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)-1-(benzenesulfonyloxy)-3-hydroxy-5-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3S,5S)-1-(benzenesulfonyloxy)-3-hydroxy-5-methylcyclohexane-1-carboxylate (CID 141041622) is methyl (1S,3S,5S)-1-(benzenesulfonyloxy)-3-hydroxy-5-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3S,5S)-1-(benzenesulfonyloxy)-3-hydroxy-5-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3S,5S)-1-(benzenesulfonyloxy)-3-hydroxy-5-methylcyclohexane-1-carboxylate is COC(=O)[C@]1(OS(=O)(=O)c2ccccc2)C[C@@H](C)C[C@H](O)C1.
What is the InChIKey of methyl (1S,3S,5S)-1-(benzenesulfonyloxy)-3-hydroxy-5-methylcyclohexane-1-carboxylate?
The InChIKey is ZWSXFBWNTWIZAK-HUBLWGQQSA-N. The full InChI is InChI=1S/C15H20O6S/c1-11-8-12(16)10-15(9-11,14(17)20-2)21-22(18,19)13-6-4-3-5-7-13/h3-7,11-12,16H,8-10H2,1-2H3/t11-,12-,15-/m0/s1.
What are the key properties of methyl (1S,3S,5S)-1-(benzenesulfonyloxy)-3-hydroxy-5-methylcyclohexane-1-carboxylate?
methyl (1S,3S,5S)-1-(benzenesulfonyloxy)-3-hydroxy-5-methylcyclohexane-1-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 1.48, 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)-1-(benzenesulfonyloxy)-3-hydroxy-5-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 141041622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).