[(1R,3R,5R)-3-methoxycarbonyl-5-(4-methylphenyl)sulfonyloxycyclohexyl] benzoate

C22H24O7S — CID 11247473

IUPAC[(1R,3R,5R)-3-methoxycarbonyl-5-(4-methylphenyl)sulfonyloxycyclohexyl] benzoate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)C[C@H](OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C22H24O7S/c1-15-8-10-20(11-9-15)30(25,26)29-19-13-17(21(23)27-2)12-18(14-19)28-22(24)16-6-4-3-5-7-16/h3-11,17-19H,12-14H2,1-2H3/t17-,18-,19-/m1/s1
InChIKeyJRTVOYWRDKDNBV-GUDVDZBRSA-N
MW432.49 g/mol
LogP3.27
Rot. Bonds6

About [(1R,3R,5R)-3-methoxycarbonyl-5-(4-methylphenyl)sulfonyloxycyclohexyl] benzoate

[(1R,3R,5R)-3-methoxycarbonyl-5-(4-methylphenyl)sulfonyloxycyclohexyl] benzoate (PubChem CID 11247473) has the molecular formula C22H24O7S and a molecular weight of 432.49 g/mol. Its IUPAC name is [(1R,3R,5R)-3-methoxycarbonyl-5-(4-methylphenyl)sulfonyloxycyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,3R,5R)-3-methoxycarbonyl-5-(4-methylphenyl)sulfonyloxycyclohexyl] benzoate
PubChem CID11247473
Molecular FormulaC22H24O7S
Molecular Weight432.49 g/mol
Exact Mass432.12
IUPAC Name[(1R,3R,5R)-3-methoxycarbonyl-5-(4-methylphenyl)sulfonyloxycyclohexyl] benzoate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)C[C@H](OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C22H24O7S/c1-15-8-10-20(11-9-15)30(25,26)29-19-13-17(21(23)27-2)12-18(14-19)28-22(24)16-6-4-3-5-7-16/h3-11,17-19H,12-14H2,1-2H3/t17-,18-,19-/m1/s1
InChIKeyJRTVOYWRDKDNBV-GUDVDZBRSA-N
XLogP3.27
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(1R,3R,5R)-3-methoxycarbonyl-5-(4-methylphenyl)sulfonyloxycyclohexyl] benzoate?
The IUPAC name of [(1R,3R,5R)-3-methoxycarbonyl-5-(4-methylphenyl)sulfonyloxycyclohexyl] benzoate (CID 11247473) is [(1R,3R,5R)-3-methoxycarbonyl-5-(4-methylphenyl)sulfonyloxycyclohexyl] benzoate.
What is the SMILES notation for [(1R,3R,5R)-3-methoxycarbonyl-5-(4-methylphenyl)sulfonyloxycyclohexyl] benzoate?
The canonical SMILES for [(1R,3R,5R)-3-methoxycarbonyl-5-(4-methylphenyl)sulfonyloxycyclohexyl] benzoate is COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)C[C@H](OS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of [(1R,3R,5R)-3-methoxycarbonyl-5-(4-methylphenyl)sulfonyloxycyclohexyl] benzoate?
The InChIKey is JRTVOYWRDKDNBV-GUDVDZBRSA-N. The full InChI is InChI=1S/C22H24O7S/c1-15-8-10-20(11-9-15)30(25,26)29-19-13-17(21(23)27-2)12-18(14-19)28-22(24)16-6-4-3-5-7-16/h3-11,17-19H,12-14H2,1-2H3/t17-,18-,19-/m1/s1.
What are the key properties of [(1R,3R,5R)-3-methoxycarbonyl-5-(4-methylphenyl)sulfonyloxycyclohexyl] benzoate?
[(1R,3R,5R)-3-methoxycarbonyl-5-(4-methylphenyl)sulfonyloxycyclohexyl] benzoate has a molecular weight of 432.49 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5R)-3-methoxycarbonyl-5-(4-methylphenyl)sulfonyloxycyclohexyl] benzoate is sourced from PubChem (CID 11247473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).