ethyl 2-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonate

C15H20F2O3S — CID 87922011

IUPACethyl 2-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1C1CCC(F)(F)CC1
InChIInChI=1S/C15H20F2O3S/c1-3-20-21(18,19)14-5-4-11(2)10-13(14)12-6-8-15(16,17)9-7-12/h4-5,10,12H,3,6-9H2,1-2H3
InChIKeyCPKWEMOHJGELDI-UHFFFAOYSA-N
MW318.39 g/mol
LogP4.01
Rot. Bonds4

About ethyl 2-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonate

ethyl 2-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonate (PubChem CID 87922011) has the molecular formula C15H20F2O3S and a molecular weight of 318.39 g/mol. Its IUPAC name is ethyl 2-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonate.

Molecular Properties

Compound Nameethyl 2-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonate
PubChem CID87922011
Molecular FormulaC15H20F2O3S
Molecular Weight318.39 g/mol
Exact Mass318.11
IUPAC Nameethyl 2-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1C1CCC(F)(F)CC1
InChIInChI=1S/C15H20F2O3S/c1-3-20-21(18,19)14-5-4-11(2)10-13(14)12-6-8-15(16,17)9-7-12/h4-5,10,12H,3,6-9H2,1-2H3
InChIKeyCPKWEMOHJGELDI-UHFFFAOYSA-N
XLogP4.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 54.01
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

Isobutyl p-toluenesulfonate
CID 310590
2,2,3,3-Tetrafluoropropyl 4-toluenesulfonate
CID 2060597
2,2,3,3,3-Pentafluoropropyl p-Toluenesulfonate
CID 2776017
Ethanol, 2,2,2-trifluoro-, 1-(4-methylbenzenesulfonate)
CID 67942
2-Fluoroethyl p-Toluenesulfonate
CID 256019
2-(2-Methylpropyl)-4-(trifluoromethyl)benzenesulfonamide
CID 24761756
2,2,3,3,4,4,4-Heptafluorobutyl 4-methylbenzene-1-sulfonate
CID 2063399
3-Fluoroprop-1-yl toluene-4-sulphonate
CID 6366774
2,2-Difluoroethenyl 4-methylbenzene-1-sulfonate
CID 10977366
3,3,3-Trifluoroprop-1-yl toluene-4-sulphonate
CID 12635340
2-(2-Fluoroethyl)-4-methylbenzenesulfonic acid
CID 22625656
(e)-2-Fluorovinyl tosylate
CID 51050615

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonate?
The IUPAC name of ethyl 2-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonate (CID 87922011) is ethyl 2-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonate.
What is the SMILES notation for ethyl 2-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonate?
The canonical SMILES for ethyl 2-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonate is CCOS(=O)(=O)c1ccc(C)cc1C1CCC(F)(F)CC1.
What is the InChIKey of ethyl 2-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonate?
The InChIKey is CPKWEMOHJGELDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O3S/c1-3-20-21(18,19)14-5-4-11(2)10-13(14)12-6-8-15(16,17)9-7-12/h4-5,10,12H,3,6-9H2,1-2H3.
What are the key properties of ethyl 2-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonate?
ethyl 2-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonate has a molecular weight of 318.39 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonate is sourced from PubChem (CID 87922011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).