(4,4-difluorocyclohexyl)methyl methanesulfonate

C8H14F2O3S — CID 10868050

IUPAC(4,4-difluorocyclohexyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCC(F)(F)CC1
InChIInChI=1S/C8H14F2O3S/c1-14(11,12)13-6-7-2-4-8(9,10)5-3-7/h7H,2-6H2,1H3
InChIKeyUJXKLTBMFWNAMI-UHFFFAOYSA-N
MW228.26 g/mol
LogP1.79
Rot. Bonds3

About (4,4-difluorocyclohexyl)methyl methanesulfonate

(4,4-difluorocyclohexyl)methyl methanesulfonate (PubChem CID 10868050) has the molecular formula C8H14F2O3S and a molecular weight of 228.26 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)methyl methanesulfonate.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)methyl methanesulfonate
PubChem CID10868050
Molecular FormulaC8H14F2O3S
Molecular Weight228.26 g/mol
Exact Mass228.06
IUPAC Name(4,4-difluorocyclohexyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCC(F)(F)CC1
InChIInChI=1S/C8H14F2O3S/c1-14(11,12)13-6-7-2-4-8(9,10)5-3-7/h7H,2-6H2,1H3
InChIKeyUJXKLTBMFWNAMI-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.79
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

Cyclohexylmethyl trifluoromethanesulfonate
CID 10999332
(3,3-Difluorocyclohexyl)methyl methanesulfonate
CID 112756380
3-Cyclohexylpropyl methanesulfonate
CID 23111443
[(2S)-2-methylhexyl] trifluoromethanesulfonate
CID 15784535
Trifluoro-methanesulfonic acid 1-methyl-cyclohexylmethyl ester
CID 24827766
(2-Methoxycyclohexyl)methyl trifluoromethanesulfonate
CID 54489887
(4-Methylcyclohexyl) trifluoromethanesulfonate
CID 58319490
[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate
CID 59063118
3-(Trifluoromethyl)-hexyl methanesulfonate
CID 59378439
N-(cyclohexylmethoxy)-1,1,1-trifluoromethanesulfonamide
CID 67127752
cis-4-(1,1-Difluoroethyl)cyclohexyl methanesulfonate
CID 86642924
4-(Trifluoromethyl)cyclohexyl methanesulfonate
CID 86668431

Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)methyl methanesulfonate?
The IUPAC name of (4,4-difluorocyclohexyl)methyl methanesulfonate (CID 10868050) is (4,4-difluorocyclohexyl)methyl methanesulfonate.
What is the SMILES notation for (4,4-difluorocyclohexyl)methyl methanesulfonate?
The canonical SMILES for (4,4-difluorocyclohexyl)methyl methanesulfonate is CS(=O)(=O)OCC1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluorocyclohexyl)methyl methanesulfonate?
The InChIKey is UJXKLTBMFWNAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2O3S/c1-14(11,12)13-6-7-2-4-8(9,10)5-3-7/h7H,2-6H2,1H3.
What are the key properties of (4,4-difluorocyclohexyl)methyl methanesulfonate?
(4,4-difluorocyclohexyl)methyl methanesulfonate has a molecular weight of 228.26 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)methyl methanesulfonate is sourced from PubChem (CID 10868050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).