3-cyclohexyl-2,2-difluoro-3-methylsulfonyloxypropanoate

C10H15F2O5S- — CID 164747691

IUPAC3-cyclohexyl-2,2-difluoro-3-methylsulfonyloxypropanoate
SMILESCS(=O)(=O)OC(C1CCCCC1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C10H16F2O5S/c1-18(15,16)17-8(10(11,12)9(13)14)7-5-3-2-4-6-7/h7-8H,2-6H2,1H3,(H,13,14)/p-1
InChIKeyZHPBRFQXINAQJB-UHFFFAOYSA-M
MW285.29 g/mol
LogP0.30
Rot. Bonds5

About 3-cyclohexyl-2,2-difluoro-3-methylsulfonyloxypropanoate

3-cyclohexyl-2,2-difluoro-3-methylsulfonyloxypropanoate (PubChem CID 164747691) has the molecular formula C10H15F2O5S- and a molecular weight of 285.29 g/mol. Its IUPAC name is 3-cyclohexyl-2,2-difluoro-3-methylsulfonyloxypropanoate.

Molecular Properties

Compound Name3-cyclohexyl-2,2-difluoro-3-methylsulfonyloxypropanoate
PubChem CID164747691
Molecular FormulaC10H15F2O5S-
Molecular Weight285.29 g/mol
Exact Mass285.06
IUPAC Name3-cyclohexyl-2,2-difluoro-3-methylsulfonyloxypropanoate
SMILESCS(=O)(=O)OC(C1CCCCC1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C10H16F2O5S/c1-18(15,16)17-8(10(11,12)9(13)14)7-5-3-2-4-6-7/h7-8H,2-6H2,1H3,(H,13,14)/p-1
InChIKeyZHPBRFQXINAQJB-UHFFFAOYSA-M
XLogP0.30
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-2,2-difluoro-3-hydroxypropanoate
CID 164746791
(2,2,2-tribromo-1-cyclopropylethyl) methanesulfonate
CID 161149820
[(1R,3R)-1,3-dicyclohexyl-3-methylsulfonyloxypropyl] methanesulfonate
CID 10786947
3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate
CID 171407127
3-cyclohexyl-2,2-difluoro-3-[2-(1-methylcyclohexyl)oxycarbonylbenzoyl]oxypropanoate
CID 156684943
3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxypropanoate
CID 156684892
3-(cyclohexanecarbonyloxy)-3-cyclohexyl-2,2-difluoropropanoic acid
CID 164746616
3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxypropanoate
CID 156684822
cyclohexylazanium;2,2,2-trifluoroacetate
CID 69179131
tert-butyl-[(2S,3R)-1-cyclohexyl-3-methylsulfonyloxybutan-2-yl]carbamic acid
CID 87303013
3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxycarbonyloxybenzoyl]oxypropanoate
CID 156684679
[(1S)-1-cyclohexyl-2,2-difluorobut-3-enyl] acetate
CID 101216406

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2,2-difluoro-3-methylsulfonyloxypropanoate?
The IUPAC name of 3-cyclohexyl-2,2-difluoro-3-methylsulfonyloxypropanoate (CID 164747691) is 3-cyclohexyl-2,2-difluoro-3-methylsulfonyloxypropanoate.
What is the SMILES notation for 3-cyclohexyl-2,2-difluoro-3-methylsulfonyloxypropanoate?
The canonical SMILES for 3-cyclohexyl-2,2-difluoro-3-methylsulfonyloxypropanoate is CS(=O)(=O)OC(C1CCCCC1)C(F)(F)C(=O)[O-].
What is the InChIKey of 3-cyclohexyl-2,2-difluoro-3-methylsulfonyloxypropanoate?
The InChIKey is ZHPBRFQXINAQJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16F2O5S/c1-18(15,16)17-8(10(11,12)9(13)14)7-5-3-2-4-6-7/h7-8H,2-6H2,1H3,(H,13,14)/p-1.
What are the key properties of 3-cyclohexyl-2,2-difluoro-3-methylsulfonyloxypropanoate?
3-cyclohexyl-2,2-difluoro-3-methylsulfonyloxypropanoate has a molecular weight of 285.29 g/mol, XLogP of 0.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2,2-difluoro-3-methylsulfonyloxypropanoate is sourced from PubChem (CID 164747691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).