2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate

C16H13F2O5S- — CID 164747559

IUPAC2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)OC(c2ccccc2)C(F)(F)C(=O)[O-])cc1
InChIInChI=1S/C16H14F2O5S/c1-11-7-9-13(10-8-11)24(21,22)23-14(16(17,18)15(19)20)12-5-3-2-4-6-12/h2-10,14H,1H3,(H,19,20)/p-1
InChIKeyLQRIVRXYMPQGOQ-UHFFFAOYSA-M
MW355.34 g/mol
LogP1.83
Rot. Bonds6

About 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate

2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate (PubChem CID 164747559) has the molecular formula C16H13F2O5S- and a molecular weight of 355.34 g/mol. Its IUPAC name is 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate.

Molecular Properties

Compound Name2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate
PubChem CID164747559
Molecular FormulaC16H13F2O5S-
Molecular Weight355.34 g/mol
Exact Mass355.05
IUPAC Name2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)OC(c2ccccc2)C(F)(F)C(=O)[O-])cc1
InChIInChI=1S/C16H14F2O5S/c1-11-7-9-13(10-8-11)24(21,22)23-14(16(17,18)15(19)20)12-5-3-2-4-6-12/h2-10,14H,1H3,(H,19,20)/p-1
InChIKeyLQRIVRXYMPQGOQ-UHFFFAOYSA-M
XLogP1.83
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 51.83
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

2,2,2-Trifluoro-1-phenylethyl p-toluenesulfonate
CID 285387
Methyl 2-[(4-methylbenzenesulfonyl)oxy]-3-phenylpropanoate
CID 595528
[3,3-Difluoro-2-(4-methylphenyl)sulfonyloxy-1-phenylprop-2-enyl] acetate
CID 132564563
Methyl 2,2-difluoro-2-[4-(4-methylphenyl)sulfonyloxyphenyl]acetate
CID 132850199
ethyl 2-[(2R,4R,6S)-6-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
CID 138968304
ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetate
CID 138968371
Methyl 2-[(4-methylbenzenesulfonyl)oxy]-2-phenylacetate
CID 12853117
5-Tosyloxy-pentanecarboxylic acid benzyl ester
CID 88052114
(2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoic acid
CID 54082593
methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-p-toluenesulfonyloxypropionate
CID 54120013
methyl (2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-(p-toluenesulfonyloxy)propionate
CID 54390514
(E)-2-(3-fluorophenyl)-3-(4-methoxysulfinylphenyl)pent-2-enoate
CID 58882665

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate?
The IUPAC name of 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate (CID 164747559) is 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate.
What is the SMILES notation for 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate?
The canonical SMILES for 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate is Cc1ccc(S(=O)(=O)OC(c2ccccc2)C(F)(F)C(=O)[O-])cc1.
What is the InChIKey of 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate?
The InChIKey is LQRIVRXYMPQGOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14F2O5S/c1-11-7-9-13(10-8-11)24(21,22)23-14(16(17,18)15(19)20)12-5-3-2-4-6-12/h2-10,14H,1H3,(H,19,20)/p-1.
What are the key properties of 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate?
2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate has a molecular weight of 355.34 g/mol, XLogP of 1.83, 6 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)sulfonyloxy-3-phenylpropanoate is sourced from PubChem (CID 164747559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).