1-cyclohexyloxyethyl 4-methylbenzenesulfonate

C15H22O4S — CID 20505092

IUPAC1-cyclohexyloxyethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)OC2CCCCC2)cc1
InChIInChI=1S/C15H22O4S/c1-12-8-10-15(11-9-12)20(16,17)19-13(2)18-14-6-4-3-5-7-14/h8-11,13-14H,3-7H2,1-2H3
InChIKeySGSHPQCKPJSSKI-UHFFFAOYSA-N
MW298.40 g/mol
LogP3.40
Rot. Bonds5

About 1-cyclohexyloxyethyl 4-methylbenzenesulfonate

1-cyclohexyloxyethyl 4-methylbenzenesulfonate (PubChem CID 20505092) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is 1-cyclohexyloxyethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-cyclohexyloxyethyl 4-methylbenzenesulfonate
PubChem CID20505092
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name1-cyclohexyloxyethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)OC2CCCCC2)cc1
InChIInChI=1S/C15H22O4S/c1-12-8-10-15(11-9-12)20(16,17)19-13(2)18-14-6-4-3-5-7-14/h8-11,13-14H,3-7H2,1-2H3
InChIKeySGSHPQCKPJSSKI-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
[cyano(cyclobutyl)methyl] 4-methylbenzenesulfonate
CID 155011024
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
(2-deuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10444469
[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate
CID 102065222
7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584
1-(1-hydroxycyclobutyl)ethyl 4-methylbenzenesulfonate
CID 177008784
piperidine-1-carboxylic acid;propan-2-yl 4-methylbenzenesulfonate
CID 174656480
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxyethyl 4-methylbenzenesulfonate?
The IUPAC name of 1-cyclohexyloxyethyl 4-methylbenzenesulfonate (CID 20505092) is 1-cyclohexyloxyethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-cyclohexyloxyethyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-cyclohexyloxyethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)OC2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyloxyethyl 4-methylbenzenesulfonate?
The InChIKey is SGSHPQCKPJSSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-12-8-10-15(11-9-12)20(16,17)19-13(2)18-14-6-4-3-5-7-14/h8-11,13-14H,3-7H2,1-2H3.
What are the key properties of 1-cyclohexyloxyethyl 4-methylbenzenesulfonate?
1-cyclohexyloxyethyl 4-methylbenzenesulfonate has a molecular weight of 298.40 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxyethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 20505092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).