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

C16H22O6S — CID 90878036

IUPACmethyl (1S,3R,4R,5S)-3-hydroxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O)[C@@H](C)[C@@H](OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C16H22O6S/c1-10-4-6-13(7-5-10)23(19,20)22-15-9-12(16(18)21-3)8-14(17)11(15)2/h4-7,11-12,14-15,17H,8-9H2,1-3H3/t11-,12+,14-,15+/m1/s1
InChIKeyQLRSRLOAACDRDY-OSRDXIQISA-N
MW342.41 g/mol
LogP1.65
Rot. Bonds4

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

methyl (1S,3R,4R,5S)-3-hydroxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (PubChem CID 90878036) has the molecular formula C16H22O6S and a molecular weight of 342.41 g/mol. Its IUPAC name is methyl (1S,3R,4R,5S)-3-hydroxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R,5S)-3-hydroxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
PubChem CID90878036
Molecular FormulaC16H22O6S
Molecular Weight342.41 g/mol
Exact Mass342.11
IUPAC Namemethyl (1S,3R,4R,5S)-3-hydroxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O)[C@@H](C)[C@@H](OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C16H22O6S/c1-10-4-6-13(7-5-10)23(19,20)22-15-9-12(16(18)21-3)8-14(17)11(15)2/h4-7,11-12,14-15,17H,8-9H2,1-3H3/t11-,12+,14-,15+/m1/s1
InChIKeyQLRSRLOAACDRDY-OSRDXIQISA-N
XLogP1.65
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 51.65
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,3R,4R,5S)-3-hydroxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3R,4R,5S)-3-hydroxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (CID 90878036) is methyl (1S,3R,4R,5S)-3-hydroxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R,5S)-3-hydroxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,4R,5S)-3-hydroxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is COC(=O)[C@H]1C[C@@H](O)[C@@H](C)[C@@H](OS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl (1S,3R,4R,5S)-3-hydroxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The InChIKey is QLRSRLOAACDRDY-OSRDXIQISA-N. The full InChI is InChI=1S/C16H22O6S/c1-10-4-6-13(7-5-10)23(19,20)22-15-9-12(16(18)21-3)8-14(17)11(15)2/h4-7,11-12,14-15,17H,8-9H2,1-3H3/t11-,12+,14-,15+/m1/s1.
What are the key properties of methyl (1S,3R,4R,5S)-3-hydroxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
methyl (1S,3R,4R,5S)-3-hydroxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate has a molecular weight of 342.41 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R,5S)-3-hydroxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 90878036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).