[4-(1,1-difluoropropyl)cyclohexyl] methanesulfonate

C10H18F2O3S — CID 87390057

IUPAC[4-(1,1-difluoropropyl)cyclohexyl] methanesulfonate
SMILESCCC(F)(F)C1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C10H18F2O3S/c1-3-10(11,12)8-4-6-9(7-5-8)15-16(2,13)14/h8-9H,3-7H2,1-2H3
InChIKeyDVHLGLYTUKVNKA-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.57
Rot. Bonds4

About [4-(1,1-difluoropropyl)cyclohexyl] methanesulfonate

[4-(1,1-difluoropropyl)cyclohexyl] methanesulfonate (PubChem CID 87390057) has the molecular formula C10H18F2O3S and a molecular weight of 256.31 g/mol. Its IUPAC name is [4-(1,1-difluoropropyl)cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[4-(1,1-difluoropropyl)cyclohexyl] methanesulfonate
PubChem CID87390057
Molecular FormulaC10H18F2O3S
Molecular Weight256.31 g/mol
Exact Mass256.09
IUPAC Name[4-(1,1-difluoropropyl)cyclohexyl] methanesulfonate
SMILESCCC(F)(F)C1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C10H18F2O3S/c1-3-10(11,12)8-4-6-9(7-5-8)15-16(2,13)14/h8-9H,3-7H2,1-2H3
InChIKeyDVHLGLYTUKVNKA-UHFFFAOYSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.57
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

(3,3-Difluorocyclohexyl)methyl methanesulfonate
CID 112756380
(4,4-Difluorocyclohexyl)methyl methanesulfonate
CID 10868050
(4-Tert-butylcyclohexyl) trifluoromethanesulfonate
CID 12181954
(4-Methylcyclohexyl) trifluoromethanesulfonate
CID 58319490
[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate
CID 59063118
cis-4-(1,1-Difluoroethyl)cyclohexyl methanesulfonate
CID 86642924
4-(Trifluoromethyl)cyclohexyl methanesulfonate
CID 86668431
[4-(Trifluoromethyl)cyclohexyl]methyl methanesulfonate
CID 87187257
2-Propyl-1-heptyl triflate
CID 87228609
Cyclohexylethanol triflate
CID 87266712
[4-(1,1-Difluorobutyl)cyclohexyl] methanesulfonate
CID 87390022
2-Cyclohexylethyl trifluoromethanesulfonate
CID 88119957

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-difluoropropyl)cyclohexyl] methanesulfonate?
The IUPAC name of [4-(1,1-difluoropropyl)cyclohexyl] methanesulfonate (CID 87390057) is [4-(1,1-difluoropropyl)cyclohexyl] methanesulfonate.
What is the SMILES notation for [4-(1,1-difluoropropyl)cyclohexyl] methanesulfonate?
The canonical SMILES for [4-(1,1-difluoropropyl)cyclohexyl] methanesulfonate is CCC(F)(F)C1CCC(OS(C)(=O)=O)CC1.
What is the InChIKey of [4-(1,1-difluoropropyl)cyclohexyl] methanesulfonate?
The InChIKey is DVHLGLYTUKVNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2O3S/c1-3-10(11,12)8-4-6-9(7-5-8)15-16(2,13)14/h8-9H,3-7H2,1-2H3.
What are the key properties of [4-(1,1-difluoropropyl)cyclohexyl] methanesulfonate?
[4-(1,1-difluoropropyl)cyclohexyl] methanesulfonate has a molecular weight of 256.31 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-difluoropropyl)cyclohexyl] methanesulfonate is sourced from PubChem (CID 87390057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).