3-cyclohexyl-1,1-difluoro-2-oxopropane-1-sulfonate

C9H13F2O4S- — CID 58100531

IUPAC3-cyclohexyl-1,1-difluoro-2-oxopropane-1-sulfonate
SMILESO=C(CC1CCCCC1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C9H14F2O4S/c10-9(11,16(13,14)15)8(12)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,13,14,15)/p-1
InChIKeyBXWCIHMXPFEYQK-UHFFFAOYSA-M
MW255.26 g/mol
LogP1.66
Rot. Bonds4

About 3-cyclohexyl-1,1-difluoro-2-oxopropane-1-sulfonate

3-cyclohexyl-1,1-difluoro-2-oxopropane-1-sulfonate (PubChem CID 58100531) has the molecular formula C9H13F2O4S- and a molecular weight of 255.26 g/mol. Its IUPAC name is 3-cyclohexyl-1,1-difluoro-2-oxopropane-1-sulfonate.

Molecular Properties

Compound Name3-cyclohexyl-1,1-difluoro-2-oxopropane-1-sulfonate
PubChem CID58100531
Molecular FormulaC9H13F2O4S-
Molecular Weight255.26 g/mol
Exact Mass255.05
IUPAC Name3-cyclohexyl-1,1-difluoro-2-oxopropane-1-sulfonate
SMILESO=C(CC1CCCCC1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C9H14F2O4S/c10-9(11,16(13,14)15)8(12)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,13,14,15)/p-1
InChIKeyBXWCIHMXPFEYQK-UHFFFAOYSA-M
XLogP1.66
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(aminomethyl)-1-cyclohexyl-3-ethylpentan-2-one
CID 116603857
2-cyclopentyl-N-(trifluoromethylsulfonyl)acetamide
CID 155170690
trifluoromethylsulfonyloxymethyl 2-cyclohexylacetate
CID 151994272
2-cyclohexylacetic acid;sulfuric acid
CID 174433718
3-cyclohexyl-2-oxopropanoic acid
CID 160850076
1-cyclopentyl-3,3,4,4-tetramethylpentan-2-one
CID 160740910
dicyclohexyl(methyl)sulfanium;trifluoromethanesulfonate
CID 19044031
3-[(4R)-azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58465003
1-cyclopentyl-3-ethoxy-3-ethylpentan-2-one
CID 116747218
3-cyclopentyl-2-oxopropanal
CID 154198194
2-cyclodecylacetamide
CID 150110792
1-cyclohexadecylpropan-2-one
CID 175123721

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1,1-difluoro-2-oxopropane-1-sulfonate?
The IUPAC name of 3-cyclohexyl-1,1-difluoro-2-oxopropane-1-sulfonate (CID 58100531) is 3-cyclohexyl-1,1-difluoro-2-oxopropane-1-sulfonate.
What is the SMILES notation for 3-cyclohexyl-1,1-difluoro-2-oxopropane-1-sulfonate?
The canonical SMILES for 3-cyclohexyl-1,1-difluoro-2-oxopropane-1-sulfonate is O=C(CC1CCCCC1)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 3-cyclohexyl-1,1-difluoro-2-oxopropane-1-sulfonate?
The InChIKey is BXWCIHMXPFEYQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14F2O4S/c10-9(11,16(13,14)15)8(12)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,13,14,15)/p-1.
What are the key properties of 3-cyclohexyl-1,1-difluoro-2-oxopropane-1-sulfonate?
3-cyclohexyl-1,1-difluoro-2-oxopropane-1-sulfonate has a molecular weight of 255.26 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1,1-difluoro-2-oxopropane-1-sulfonate is sourced from PubChem (CID 58100531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).