[2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl] benzoate

C27H21FO6S2 — CID 134854341

IUPAC[2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl] benzoate
SMILESO=C(OC(c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21FO6S2/c28-27(35(30,31)23-17-9-3-10-18-23,36(32,33)24-19-11-4-12-20-24)25(21-13-5-1-6-14-21)34-26(29)22-15-7-2-8-16-22/h1-20,25H
InChIKeyXLNWQSYLEGDPLC-UHFFFAOYSA-N
MW524.59 g/mol
LogP5.16
Rot. Bonds8

About [2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl] benzoate

[2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl] benzoate (PubChem CID 134854341) has the molecular formula C27H21FO6S2 and a molecular weight of 524.59 g/mol. Its IUPAC name is [2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl] benzoate.

Molecular Properties

Compound Name[2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl] benzoate
PubChem CID134854341
Molecular FormulaC27H21FO6S2
Molecular Weight524.59 g/mol
Exact Mass524.08
IUPAC Name[2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl] benzoate
SMILESO=C(OC(c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21FO6S2/c28-27(35(30,31)23-17-9-3-10-18-23,36(32,33)24-19-11-4-12-20-24)25(21-13-5-1-6-14-21)34-26(29)22-15-7-2-8-16-22/h1-20,25H
InChIKeyXLNWQSYLEGDPLC-UHFFFAOYSA-N
XLogP5.16
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
Dimethyl 4,4'-sulphonyldibenzoate
CID 77583
Benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1310026
6-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-pyran-2-one
CID 11281569
3-(4-Methanesulfonyl-phenyl)-6-(4-methylsulfanyl-phenyl)-4-phenyl-pyran-2-one
CID 11476420
US9771320, Example 72
CID 118220697
US9771320, Example 70
CID 118220708
4-(Methoxycarbonyl)benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1287132
4-(4-Methanesulfonyl-phenyl)-6-(4-methylsulfanyl-phenyl)-3-phenyl-pyran-2-one
CID 11190106
4-(4-Methanesulfonyl-phenyl)-3,6-diphenyl-pyran-2-one
CID 11292569
6-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyran-2-one
CID 11396038
Sulfonium, (2-(benzoyloxy)ethyl)methyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062272

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl] benzoate?
The IUPAC name of [2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl] benzoate (CID 134854341) is [2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl] benzoate.
What is the SMILES notation for [2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl] benzoate?
The canonical SMILES for [2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl] benzoate is O=C(OC(c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl] benzoate?
The InChIKey is XLNWQSYLEGDPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FO6S2/c28-27(35(30,31)23-17-9-3-10-18-23,36(32,33)24-19-11-4-12-20-24)25(21-13-5-1-6-14-21)34-26(29)22-15-7-2-8-16-22/h1-20,25H.
What are the key properties of [2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl] benzoate?
[2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl] benzoate has a molecular weight of 524.59 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl] benzoate is sourced from PubChem (CID 134854341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).