[4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate

C9H15F3O3S — CID 87187257

IUPAC[4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C9H15F3O3S/c1-16(13,14)15-6-7-2-4-8(5-3-7)9(10,11)12/h7-8H,2-6H2,1H3
InChIKeyQPLQDDJFPGHMQC-UHFFFAOYSA-N
MW260.28 g/mol
LogP2.33
Rot. Bonds3

About [4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate

[4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate (PubChem CID 87187257) has the molecular formula C9H15F3O3S and a molecular weight of 260.28 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate
PubChem CID87187257
Molecular FormulaC9H15F3O3S
Molecular Weight260.28 g/mol
Exact Mass260.07
IUPAC Name[4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C9H15F3O3S/c1-16(13,14)15-6-7-2-4-8(5-3-7)9(10,11)12/h7-8H,2-6H2,1H3
InChIKeyQPLQDDJFPGHMQC-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 52.33
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-(trifluoromethyl)cyclohexyl]methyl methanesulfonate?
The IUPAC name of [4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate (CID 87187257) is [4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate.
What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate?
The canonical SMILES for [4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate is CS(=O)(=O)OCC1CCC(C(F)(F)F)CC1.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate?
The InChIKey is QPLQDDJFPGHMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3S/c1-16(13,14)15-6-7-2-4-8(5-3-7)9(10,11)12/h7-8H,2-6H2,1H3.
What are the key properties of [4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate?
[4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate has a molecular weight of 260.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate is sourced from PubChem (CID 87187257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).