(4,5-difluoro-2-methylcyclohexyl)methyl methanesulfonate

C9H16F2O3S — CID 166752559

IUPAC(4,5-difluoro-2-methylcyclohexyl)methyl methanesulfonate
SMILESCC1CC(F)C(F)CC1COS(C)(=O)=O
InChIInChI=1S/C9H16F2O3S/c1-6-3-8(10)9(11)4-7(6)5-14-15(2,12)13/h6-9H,3-5H2,1-2H3
InChIKeyZZWGRZVTJMQFNW-UHFFFAOYSA-N
MW242.29 g/mol
LogP1.68
Rot. Bonds3

About (4,5-difluoro-2-methylcyclohexyl)methyl methanesulfonate

(4,5-difluoro-2-methylcyclohexyl)methyl methanesulfonate (PubChem CID 166752559) has the molecular formula C9H16F2O3S and a molecular weight of 242.29 g/mol. Its IUPAC name is (4,5-difluoro-2-methylcyclohexyl)methyl methanesulfonate.

Molecular Properties

Compound Name(4,5-difluoro-2-methylcyclohexyl)methyl methanesulfonate
PubChem CID166752559
Molecular FormulaC9H16F2O3S
Molecular Weight242.29 g/mol
Exact Mass242.08
IUPAC Name(4,5-difluoro-2-methylcyclohexyl)methyl methanesulfonate
SMILESCC1CC(F)C(F)CC1COS(C)(=O)=O
InChIInChI=1S/C9H16F2O3S/c1-6-3-8(10)9(11)4-7(6)5-14-15(2,12)13/h6-9H,3-5H2,1-2H3
InChIKeyZZWGRZVTJMQFNW-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
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 (4,5-difluoro-2-methylcyclohexyl)methyl methanesulfonate?
The IUPAC name of (4,5-difluoro-2-methylcyclohexyl)methyl methanesulfonate (CID 166752559) is (4,5-difluoro-2-methylcyclohexyl)methyl methanesulfonate.
What is the SMILES notation for (4,5-difluoro-2-methylcyclohexyl)methyl methanesulfonate?
The canonical SMILES for (4,5-difluoro-2-methylcyclohexyl)methyl methanesulfonate is CC1CC(F)C(F)CC1COS(C)(=O)=O.
What is the InChIKey of (4,5-difluoro-2-methylcyclohexyl)methyl methanesulfonate?
The InChIKey is ZZWGRZVTJMQFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O3S/c1-6-3-8(10)9(11)4-7(6)5-14-15(2,12)13/h6-9H,3-5H2,1-2H3.
What are the key properties of (4,5-difluoro-2-methylcyclohexyl)methyl methanesulfonate?
(4,5-difluoro-2-methylcyclohexyl)methyl methanesulfonate has a molecular weight of 242.29 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-difluoro-2-methylcyclohexyl)methyl methanesulfonate is sourced from PubChem (CID 166752559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).