methyl (1S,2R,4S)-4-(4-methylphenyl)sulfonyloxy-2-phenylcyclohexane-1-carboxylate

C21H24O5S — CID 88510549

IUPACmethyl (1S,2R,4S)-4-(4-methylphenyl)sulfonyloxy-2-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](OS(=O)(=O)c2ccc(C)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H24O5S/c1-15-8-11-18(12-9-15)27(23,24)26-17-10-13-19(21(22)25-2)20(14-17)16-6-4-3-5-7-16/h3-9,11-12,17,19-20H,10,13-14H2,1-2H3/t17-,19-,20-/m0/s1
InChIKeyPEZXLAMILHIHNA-IHPCNDPISA-N
MW388.49 g/mol
LogP3.83
Rot. Bonds5

About methyl (1S,2R,4S)-4-(4-methylphenyl)sulfonyloxy-2-phenylcyclohexane-1-carboxylate

methyl (1S,2R,4S)-4-(4-methylphenyl)sulfonyloxy-2-phenylcyclohexane-1-carboxylate (PubChem CID 88510549) has the molecular formula C21H24O5S and a molecular weight of 388.49 g/mol. Its IUPAC name is methyl (1S,2R,4S)-4-(4-methylphenyl)sulfonyloxy-2-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4S)-4-(4-methylphenyl)sulfonyloxy-2-phenylcyclohexane-1-carboxylate
PubChem CID88510549
Molecular FormulaC21H24O5S
Molecular Weight388.49 g/mol
Exact Mass388.13
IUPAC Namemethyl (1S,2R,4S)-4-(4-methylphenyl)sulfonyloxy-2-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](OS(=O)(=O)c2ccc(C)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H24O5S/c1-15-8-11-18(12-9-15)27(23,24)26-17-10-13-19(21(22)25-2)20(14-17)16-6-4-3-5-7-16/h3-9,11-12,17,19-20H,10,13-14H2,1-2H3/t17-,19-,20-/m0/s1
InChIKeyPEZXLAMILHIHNA-IHPCNDPISA-N
XLogP3.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,2R,4S)-4-(4-methylphenyl)sulfonyloxy-2-phenylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2R,4S)-4-(4-methylphenyl)sulfonyloxy-2-phenylcyclohexane-1-carboxylate (CID 88510549) is methyl (1S,2R,4S)-4-(4-methylphenyl)sulfonyloxy-2-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,4S)-4-(4-methylphenyl)sulfonyloxy-2-phenylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,4S)-4-(4-methylphenyl)sulfonyloxy-2-phenylcyclohexane-1-carboxylate is COC(=O)[C@H]1CC[C@H](OS(=O)(=O)c2ccc(C)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of methyl (1S,2R,4S)-4-(4-methylphenyl)sulfonyloxy-2-phenylcyclohexane-1-carboxylate?
The InChIKey is PEZXLAMILHIHNA-IHPCNDPISA-N. The full InChI is InChI=1S/C21H24O5S/c1-15-8-11-18(12-9-15)27(23,24)26-17-10-13-19(21(22)25-2)20(14-17)16-6-4-3-5-7-16/h3-9,11-12,17,19-20H,10,13-14H2,1-2H3/t17-,19-,20-/m0/s1.
What are the key properties of methyl (1S,2R,4S)-4-(4-methylphenyl)sulfonyloxy-2-phenylcyclohexane-1-carboxylate?
methyl (1S,2R,4S)-4-(4-methylphenyl)sulfonyloxy-2-phenylcyclohexane-1-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4S)-4-(4-methylphenyl)sulfonyloxy-2-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 88510549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).