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

C16H24O3S — CID 11033794

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24O3S/c1-12(2)15-10-9-13(3)11-16(15)19-20(17,18)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/t13-,15+,16-/m1/s1
InChIKeyJKHRVEWNCCTSDN-VNQPRFMTSA-N
MW296.43 g/mol
LogP3.85
Rot. Bonds4

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

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate (PubChem CID 11033794) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate
PubChem CID11033794
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24O3S/c1-12(2)15-10-9-13(3)11-16(15)19-20(17,18)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/t13-,15+,16-/m1/s1
InChIKeyJKHRVEWNCCTSDN-VNQPRFMTSA-N
XLogP3.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 53.85
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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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate
CID 586629
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-ethenylbenzenesulfonate
CID 59886152
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 11792591
[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 98130025
benzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate
CID 159733271
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
N-(5-methyl-2-propan-2-ylcyclohexyl)benzenesulfonamide
CID 42960041
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclopenta-2,4-diene-1-sulfonate
CID 101180673
2-(2-methoxyethoxy)ethyl 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylbenzoate
CID 102185160
2-(2-methoxyethoxy)ethyl 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylbenzoate
CID 11495943
(5-methyl-2-propan-2-ylcyclohexyl) chloromethanesulfonate
CID 13159706

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate (CID 11033794) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate?
The InChIKey is JKHRVEWNCCTSDN-VNQPRFMTSA-N. The full InChI is InChI=1S/C16H24O3S/c1-12(2)15-10-9-13(3)11-16(15)19-20(17,18)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/t13-,15+,16-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate has a molecular weight of 296.43 g/mol, XLogP of 3.85, 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] benzenesulfonate is sourced from PubChem (CID 11033794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).