[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-methylbenzenesulfonate

C17H26O3S — CID 5337675

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C17H26O3S/c1-12(2)16-10-7-14(4)11-17(16)20-21(18,19)15-8-5-13(3)6-9-15/h5-6,8-9,12,14,16-17H,7,10-11H2,1-4H3/t14-,16+,17-/m1/s1
InChIKeyXVOCEKOSQBFFHW-HYVNUMGLSA-N
MW310.46 g/mol
LogP4.16
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-methylbenzenesulfonate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-methylbenzenesulfonate (PubChem CID 5337675) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-methylbenzenesulfonate
PubChem CID5337675
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C17H26O3S/c1-12(2)16-10-7-14(4)11-17(16)20-21(18,19)15-8-5-13(3)6-9-15/h5-6,8-9,12,14,16-17H,7,10-11H2,1-4H3/t14-,16+,17-/m1/s1
InChIKeyXVOCEKOSQBFFHW-HYVNUMGLSA-N
XLogP4.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-methylbenzenesulfonate (CID 5337675) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-methylbenzenesulfonate?
The InChIKey is XVOCEKOSQBFFHW-HYVNUMGLSA-N. The full InChI is InChI=1S/C17H26O3S/c1-12(2)16-10-7-14(4)11-17(16)20-21(18,19)15-8-5-13(3)6-9-15/h5-6,8-9,12,14,16-17H,7,10-11H2,1-4H3/t14-,16+,17-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-methylbenzenesulfonate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-methylbenzenesulfonate has a molecular weight of 310.46 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 5337675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).