(4,4-difluoro-1-methylcyclohexyl)methyl methanesulfonate

C9H16F2O3S — CID 171548869

IUPAC(4,4-difluoro-1-methylcyclohexyl)methyl methanesulfonate
SMILESCC1(COS(C)(=O)=O)CCC(F)(F)CC1
InChIInChI=1S/C9H16F2O3S/c1-8(7-14-15(2,12)13)3-5-9(10,11)6-4-8/h3-7H2,1-2H3
InChIKeyRLGJWUIEOCDPFY-UHFFFAOYSA-N
MW242.29 g/mol
LogP2.18
Rot. Bonds3

About (4,4-difluoro-1-methylcyclohexyl)methyl methanesulfonate

(4,4-difluoro-1-methylcyclohexyl)methyl methanesulfonate (PubChem CID 171548869) has the molecular formula C9H16F2O3S and a molecular weight of 242.29 g/mol. Its IUPAC name is (4,4-difluoro-1-methylcyclohexyl)methyl methanesulfonate.

Molecular Properties

Compound Name(4,4-difluoro-1-methylcyclohexyl)methyl methanesulfonate
PubChem CID171548869
Molecular FormulaC9H16F2O3S
Molecular Weight242.29 g/mol
Exact Mass242.08
IUPAC Name(4,4-difluoro-1-methylcyclohexyl)methyl methanesulfonate
SMILESCC1(COS(C)(=O)=O)CCC(F)(F)CC1
InChIInChI=1S/C9H16F2O3S/c1-8(7-14-15(2,12)13)3-5-9(10,11)6-4-8/h3-7H2,1-2H3
InChIKeyRLGJWUIEOCDPFY-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 52.18
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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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-1-methylcyclohexyl)methyl methanesulfonate?
The IUPAC name of (4,4-difluoro-1-methylcyclohexyl)methyl methanesulfonate (CID 171548869) is (4,4-difluoro-1-methylcyclohexyl)methyl methanesulfonate.
What is the SMILES notation for (4,4-difluoro-1-methylcyclohexyl)methyl methanesulfonate?
The canonical SMILES for (4,4-difluoro-1-methylcyclohexyl)methyl methanesulfonate is CC1(COS(C)(=O)=O)CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluoro-1-methylcyclohexyl)methyl methanesulfonate?
The InChIKey is RLGJWUIEOCDPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O3S/c1-8(7-14-15(2,12)13)3-5-9(10,11)6-4-8/h3-7H2,1-2H3.
What are the key properties of (4,4-difluoro-1-methylcyclohexyl)methyl methanesulfonate?
(4,4-difluoro-1-methylcyclohexyl)methyl methanesulfonate has a molecular weight of 242.29 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-1-methylcyclohexyl)methyl methanesulfonate is sourced from PubChem (CID 171548869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).