[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate

C20H30O5S — CID 88699538

IUPAC[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCc1ccc(S(=O)(=O)O[C@@H](C)C(=O)OC2C[C@@H](C)CCC2C(C)C)cc1
InChIInChI=1S/C20H30O5S/c1-13(2)18-11-8-15(4)12-19(18)24-20(21)16(5)25-26(22,23)17-9-6-14(3)7-10-17/h6-7,9-10,13,15-16,18-19H,8,11-12H2,1-5H3/t15-,16-,18?,19?/m0/s1
InChIKeyZSCWSOVMQGOGAF-XYCLOBBJSA-N
MW382.52 g/mol
LogP4.09
Rot. Bonds6

About [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate

[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate (PubChem CID 88699538) has the molecular formula C20H30O5S and a molecular weight of 382.52 g/mol. Its IUPAC name is [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Name[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
PubChem CID88699538
Molecular FormulaC20H30O5S
Molecular Weight382.52 g/mol
Exact Mass382.18
IUPAC Name[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCc1ccc(S(=O)(=O)O[C@@H](C)C(=O)OC2C[C@@H](C)CCC2C(C)C)cc1
InChIInChI=1S/C20H30O5S/c1-13(2)18-11-8-15(4)12-19(18)24-20(21)16(5)25-26(22,23)17-9-6-14(3)7-10-17/h6-7,9-10,13,15-16,18-19H,8,11-12H2,1-5H3/t15-,16-,18?,19?/m0/s1
InChIKeyZSCWSOVMQGOGAF-XYCLOBBJSA-N
XLogP4.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 54.09
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 [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate?
The IUPAC name of [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate (CID 88699538) is [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate.
What is the SMILES notation for [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate?
The canonical SMILES for [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate is Cc1ccc(S(=O)(=O)O[C@@H](C)C(=O)OC2C[C@@H](C)CCC2C(C)C)cc1.
What is the InChIKey of [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate?
The InChIKey is ZSCWSOVMQGOGAF-XYCLOBBJSA-N. The full InChI is InChI=1S/C20H30O5S/c1-13(2)18-11-8-15(4)12-19(18)24-20(21)16(5)25-26(22,23)17-9-6-14(3)7-10-17/h6-7,9-10,13,15-16,18-19H,8,11-12H2,1-5H3/t15-,16-,18?,19?/m0/s1.
What are the key properties of [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate?
[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate has a molecular weight of 382.52 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate is sourced from PubChem (CID 88699538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).