3-(4,4-difluorocyclohexyl)propyl methanesulfonate

C10H18F2O3S — CID 142689451

IUPAC3-(4,4-difluorocyclohexyl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCC1CCC(F)(F)CC1
InChIInChI=1S/C10H18F2O3S/c1-16(13,14)15-8-2-3-9-4-6-10(11,12)7-5-9/h9H,2-8H2,1H3
InChIKeyROXFHLCSMRYNBM-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.57
Rot. Bonds5

About 3-(4,4-difluorocyclohexyl)propyl methanesulfonate

3-(4,4-difluorocyclohexyl)propyl methanesulfonate (PubChem CID 142689451) has the molecular formula C10H18F2O3S and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-(4,4-difluorocyclohexyl)propyl methanesulfonate.

Molecular Properties

Compound Name3-(4,4-difluorocyclohexyl)propyl methanesulfonate
PubChem CID142689451
Molecular FormulaC10H18F2O3S
Molecular Weight256.31 g/mol
Exact Mass256.09
IUPAC Name3-(4,4-difluorocyclohexyl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCC1CCC(F)(F)CC1
InChIInChI=1S/C10H18F2O3S/c1-16(13,14)15-8-2-3-9-4-6-10(11,12)7-5-9/h9H,2-8H2,1H3
InChIKeyROXFHLCSMRYNBM-UHFFFAOYSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-[4-(methylamino)cyclohexyl]pentyl methanesulfonate;2,2,2-trifluoroacetic acid
CID 131724753
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
2-cyclopent-3-en-1-ylethyl methanesulfonate
CID 87110896
(4,4-difluoro-1-methylcyclohexyl)methyl methanesulfonate
CID 171548869
3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl methanesulfonate
CID 87994851
[(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 87303273
3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate
CID 87996274
2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl methanesulfonate
CID 71500531
3-cyclohexylpropyl methyl sulfate
CID 139738684
tert-butyl 4-(3-aminopropyl)-2-methyl-2-propylpyrrolidine-1-carboxylate;tert-butyl 2-methyl-4-(3-methylsulfonyloxypropyl)-2-propylpyrrolidine-1-carboxylate
CID 167542095
3-[(1S,6S)-1-bicyclo[4.1.0]heptanyl]propyl methanesulfonate
CID 11806545
8-(1-bicyclo[2.2.1]heptanyl)octyl methanesulfonate
CID 87409729

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluorocyclohexyl)propyl methanesulfonate?
The IUPAC name of 3-(4,4-difluorocyclohexyl)propyl methanesulfonate (CID 142689451) is 3-(4,4-difluorocyclohexyl)propyl methanesulfonate.
What is the SMILES notation for 3-(4,4-difluorocyclohexyl)propyl methanesulfonate?
The canonical SMILES for 3-(4,4-difluorocyclohexyl)propyl methanesulfonate is CS(=O)(=O)OCCCC1CCC(F)(F)CC1.
What is the InChIKey of 3-(4,4-difluorocyclohexyl)propyl methanesulfonate?
The InChIKey is ROXFHLCSMRYNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2O3S/c1-16(13,14)15-8-2-3-9-4-6-10(11,12)7-5-9/h9H,2-8H2,1H3.
What are the key properties of 3-(4,4-difluorocyclohexyl)propyl methanesulfonate?
3-(4,4-difluorocyclohexyl)propyl methanesulfonate has a molecular weight of 256.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluorocyclohexyl)propyl methanesulfonate is sourced from PubChem (CID 142689451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).