cyclohexanol;cyclohexyl 4-methylbenzenesulfonate

C19H30O4S — CID 159499351

IUPACcyclohexanol;cyclohexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCCC2)cc1.OC1CCCCC1
InChIInChI=1S/C13H18O3S.C6H12O/c1-11-7-9-13(10-8-11)17(14,15)16-12-5-3-2-4-6-12;7-6-4-2-1-3-5-6/h7-10,12H,2-6H2,1H3;6-7H,1-5H2
InChIKeyLZEMLOHXGFZWIK-UHFFFAOYSA-N
MW354.51 g/mol
LogP4.34
Rot. Bonds3

About cyclohexanol;cyclohexyl 4-methylbenzenesulfonate

cyclohexanol;cyclohexyl 4-methylbenzenesulfonate (PubChem CID 159499351) has the molecular formula C19H30O4S and a molecular weight of 354.51 g/mol. Its IUPAC name is cyclohexanol;cyclohexyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namecyclohexanol;cyclohexyl 4-methylbenzenesulfonate
PubChem CID159499351
Molecular FormulaC19H30O4S
Molecular Weight354.51 g/mol
Exact Mass354.19
IUPAC Namecyclohexanol;cyclohexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCCC2)cc1.OC1CCCCC1
InChIInChI=1S/C13H18O3S.C6H12O/c1-11-7-9-13(10-8-11)17(14,15)16-12-5-3-2-4-6-12;7-6-4-2-1-3-5-6/h7-10,12H,2-6H2,1H3;6-7H,1-5H2
InChIKeyLZEMLOHXGFZWIK-UHFFFAOYSA-N
XLogP4.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate
CID 162002712
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate
CID 165035679
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 161145350
cyclooctyl benzenesulfonate
CID 89439910
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883
(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
CID 18989073

Frequently Asked Questions

What is the IUPAC name of cyclohexanol;cyclohexyl 4-methylbenzenesulfonate?
The IUPAC name of cyclohexanol;cyclohexyl 4-methylbenzenesulfonate (CID 159499351) is cyclohexanol;cyclohexyl 4-methylbenzenesulfonate.
What is the SMILES notation for cyclohexanol;cyclohexyl 4-methylbenzenesulfonate?
The canonical SMILES for cyclohexanol;cyclohexyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCCCC2)cc1.OC1CCCCC1.
What is the InChIKey of cyclohexanol;cyclohexyl 4-methylbenzenesulfonate?
The InChIKey is LZEMLOHXGFZWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S.C6H12O/c1-11-7-9-13(10-8-11)17(14,15)16-12-5-3-2-4-6-12;7-6-4-2-1-3-5-6/h7-10,12H,2-6H2,1H3;6-7H,1-5H2.
What are the key properties of cyclohexanol;cyclohexyl 4-methylbenzenesulfonate?
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate has a molecular weight of 354.51 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanol;cyclohexyl 4-methylbenzenesulfonate is sourced from PubChem (CID 159499351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).