[1-(4,4,4-trifluorobutoxymethyl)cyclohexyl]methanesulfonyl chloride

C12H20ClF3O3S — CID 82793786

IUPAC[1-(4,4,4-trifluorobutoxymethyl)cyclohexyl]methanesulfonyl chloride
SMILESO=S(=O)(Cl)CC1(COCCCC(F)(F)F)CCCCC1
InChIInChI=1S/C12H20ClF3O3S/c13-20(17,18)10-11(5-2-1-3-6-11)9-19-8-4-7-12(14,15)16/h1-10H2
InChIKeyLLGXRCANWRSWAS-UHFFFAOYSA-N
MW336.80 g/mol
LogP3.86
Rot. Bonds7

About [1-(4,4,4-trifluorobutoxymethyl)cyclohexyl]methanesulfonyl chloride

[1-(4,4,4-trifluorobutoxymethyl)cyclohexyl]methanesulfonyl chloride (PubChem CID 82793786) has the molecular formula C12H20ClF3O3S and a molecular weight of 336.80 g/mol. Its IUPAC name is [1-(4,4,4-trifluorobutoxymethyl)cyclohexyl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-(4,4,4-trifluorobutoxymethyl)cyclohexyl]methanesulfonyl chloride
PubChem CID82793786
Molecular FormulaC12H20ClF3O3S
Molecular Weight336.80 g/mol
Exact Mass336.08
IUPAC Name[1-(4,4,4-trifluorobutoxymethyl)cyclohexyl]methanesulfonyl chloride
SMILESO=S(=O)(Cl)CC1(COCCCC(F)(F)F)CCCCC1
InChIInChI=1S/C12H20ClF3O3S/c13-20(17,18)10-11(5-2-1-3-6-11)9-19-8-4-7-12(14,15)16/h1-10H2
InChIKeyLLGXRCANWRSWAS-UHFFFAOYSA-N
XLogP3.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-(3,3,3-trifluoropropoxymethyl)cyclohexyl]methanesulfonyl chloride
CID 82959382
[1-(3-methylbutoxymethyl)cyclopentyl]methanesulfonyl chloride
CID 65003183
[1-(cyclopropyloxymethyl)cyclohexyl]methanesulfonyl chloride
CID 165499057
[1-(propan-2-yloxymethyl)cycloheptyl]methanesulfonyl chloride
CID 65010286
[1-(methoxymethyl)cyclopentyl]methanesulfonyl chloride
CID 65003085
[1-(2,2,2-trifluoroethoxymethyl)cyclohexyl]methanesulfonamide
CID 65006896
[1-(2-phenoxyethoxymethyl)cyclopentyl]methanesulfonyl chloride
CID 65003231
[1-(2-ethylhexoxymethyl)cyclohexyl]methanesulfonyl chloride
CID 65007085
[1-[(2-fluorophenyl)methoxymethyl]cyclohexyl]methanesulfonyl chloride
CID 65006748
[1-(2-methylpentoxymethyl)cycloheptyl]methanesulfonyl chloride
CID 103285988
[1-[(4-methylcyclohexyl)oxymethyl]cycloheptyl]methanesulfonyl chloride
CID 65010236
[4-(2-methoxyethoxymethyl)oxan-4-yl]methanesulfonyl chloride
CID 65004170

Frequently Asked Questions

What is the IUPAC name of [1-(4,4,4-trifluorobutoxymethyl)cyclohexyl]methanesulfonyl chloride?
The IUPAC name of [1-(4,4,4-trifluorobutoxymethyl)cyclohexyl]methanesulfonyl chloride (CID 82793786) is [1-(4,4,4-trifluorobutoxymethyl)cyclohexyl]methanesulfonyl chloride.
What is the SMILES notation for [1-(4,4,4-trifluorobutoxymethyl)cyclohexyl]methanesulfonyl chloride?
The canonical SMILES for [1-(4,4,4-trifluorobutoxymethyl)cyclohexyl]methanesulfonyl chloride is O=S(=O)(Cl)CC1(COCCCC(F)(F)F)CCCCC1.
What is the InChIKey of [1-(4,4,4-trifluorobutoxymethyl)cyclohexyl]methanesulfonyl chloride?
The InChIKey is LLGXRCANWRSWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClF3O3S/c13-20(17,18)10-11(5-2-1-3-6-11)9-19-8-4-7-12(14,15)16/h1-10H2.
What are the key properties of [1-(4,4,4-trifluorobutoxymethyl)cyclohexyl]methanesulfonyl chloride?
[1-(4,4,4-trifluorobutoxymethyl)cyclohexyl]methanesulfonyl chloride has a molecular weight of 336.80 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,4,4-trifluorobutoxymethyl)cyclohexyl]methanesulfonyl chloride is sourced from PubChem (CID 82793786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).