[1-(3,3,3-trifluoropropoxymethyl)cyclohexyl]methanesulfonyl chloride

C11H18ClF3O3S — CID 82959382

IUPAC[1-(3,3,3-trifluoropropoxymethyl)cyclohexyl]methanesulfonyl chloride
SMILESO=S(=O)(Cl)CC1(COCCC(F)(F)F)CCCCC1
InChIInChI=1S/C11H18ClF3O3S/c12-19(16,17)9-10(4-2-1-3-5-10)8-18-7-6-11(13,14)15/h1-9H2
InChIKeyKFLVMOVITAULTP-UHFFFAOYSA-N
MW322.78 g/mol
LogP3.47
Rot. Bonds6

About [1-(3,3,3-trifluoropropoxymethyl)cyclohexyl]methanesulfonyl chloride

[1-(3,3,3-trifluoropropoxymethyl)cyclohexyl]methanesulfonyl chloride (PubChem CID 82959382) has the molecular formula C11H18ClF3O3S and a molecular weight of 322.78 g/mol. Its IUPAC name is [1-(3,3,3-trifluoropropoxymethyl)cyclohexyl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-(3,3,3-trifluoropropoxymethyl)cyclohexyl]methanesulfonyl chloride
PubChem CID82959382
Molecular FormulaC11H18ClF3O3S
Molecular Weight322.78 g/mol
Exact Mass322.06
IUPAC Name[1-(3,3,3-trifluoropropoxymethyl)cyclohexyl]methanesulfonyl chloride
SMILESO=S(=O)(Cl)CC1(COCCC(F)(F)F)CCCCC1
InChIInChI=1S/C11H18ClF3O3S/c12-19(16,17)9-10(4-2-1-3-5-10)8-18-7-6-11(13,14)15/h1-9H2
InChIKeyKFLVMOVITAULTP-UHFFFAOYSA-N
XLogP3.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of [1-(3,3,3-trifluoropropoxymethyl)cyclohexyl]methanesulfonyl chloride?
The IUPAC name of [1-(3,3,3-trifluoropropoxymethyl)cyclohexyl]methanesulfonyl chloride (CID 82959382) is [1-(3,3,3-trifluoropropoxymethyl)cyclohexyl]methanesulfonyl chloride.
What is the SMILES notation for [1-(3,3,3-trifluoropropoxymethyl)cyclohexyl]methanesulfonyl chloride?
The canonical SMILES for [1-(3,3,3-trifluoropropoxymethyl)cyclohexyl]methanesulfonyl chloride is O=S(=O)(Cl)CC1(COCCC(F)(F)F)CCCCC1.
What is the InChIKey of [1-(3,3,3-trifluoropropoxymethyl)cyclohexyl]methanesulfonyl chloride?
The InChIKey is KFLVMOVITAULTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClF3O3S/c12-19(16,17)9-10(4-2-1-3-5-10)8-18-7-6-11(13,14)15/h1-9H2.
What are the key properties of [1-(3,3,3-trifluoropropoxymethyl)cyclohexyl]methanesulfonyl chloride?
[1-(3,3,3-trifluoropropoxymethyl)cyclohexyl]methanesulfonyl chloride has a molecular weight of 322.78 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,3,3-trifluoropropoxymethyl)cyclohexyl]methanesulfonyl chloride is sourced from PubChem (CID 82959382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).