2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate

C10H9F2O5S- — CID 164747573

IUPAC2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
SMILESCc1ccc(S(=O)(=O)OCC(F)(F)C(=O)[O-])cc1
InChIInChI=1S/C10H10F2O5S/c1-7-2-4-8(5-3-7)18(15,16)17-6-10(11,12)9(13)14/h2-5H,6H2,1H3,(H,13,14)/p-1
InChIKeyUSBUFLGQCQHFDT-UHFFFAOYSA-M
MW279.24 g/mol
LogP0.09
Rot. Bonds5

About 2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate

2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate (PubChem CID 164747573) has the molecular formula C10H9F2O5S- and a molecular weight of 279.24 g/mol. Its IUPAC name is 2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Name2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
PubChem CID164747573
Molecular FormulaC10H9F2O5S-
Molecular Weight279.24 g/mol
Exact Mass279.01
IUPAC Name2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
SMILESCc1ccc(S(=O)(=O)OCC(F)(F)C(=O)[O-])cc1
InChIInChI=1S/C10H10F2O5S/c1-7-2-4-8(5-3-7)18(15,16)17-6-10(11,12)9(13)14/h2-5H,6H2,1H3,(H,13,14)/p-1
InChIKeyUSBUFLGQCQHFDT-UHFFFAOYSA-M
XLogP0.09
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 50.09
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-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
(11,11,11-trifluoro-8-oxoundecyl) 4-methylbenzenesulfonate
CID 90276509
(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
CID 168756659
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
[1-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 100946582
disodium;4-methylbenzenesulfonate;sulfanide;2,2,2-trifluoroethanethiol;2,2,2-trifluoroethyl 4-methylbenzenesulfonate
CID 157496863
[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
CID 139248913
5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate
CID 139711244
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
[3-chloro-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enyl] 4-methylbenzenesulfonate
CID 85346417

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate?
The IUPAC name of 2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate (CID 164747573) is 2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate.
What is the SMILES notation for 2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate?
The canonical SMILES for 2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate is Cc1ccc(S(=O)(=O)OCC(F)(F)C(=O)[O-])cc1.
What is the InChIKey of 2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate?
The InChIKey is USBUFLGQCQHFDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10F2O5S/c1-7-2-4-8(5-3-7)18(15,16)17-6-10(11,12)9(13)14/h2-5H,6H2,1H3,(H,13,14)/p-1.
What are the key properties of 2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate?
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate has a molecular weight of 279.24 g/mol, XLogP of 0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate is sourced from PubChem (CID 164747573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).