(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbutan-1-one

C28H23FO5S2 — CID 102391430

IUPAC(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbutan-1-one
SMILESO=C(C[C@@H](c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23FO5S2/c29-28(35(31,32)24-17-9-3-10-18-24,36(33,34)25-19-11-4-12-20-25)26(22-13-5-1-6-14-22)21-27(30)23-15-7-2-8-16-23/h1-20,26H,21H2/t26-/m0/s1
InChIKeyUWNSZQMSSLEJNS-SANMLTNESA-N
MW522.62 g/mol
LogP5.61
Rot. Bonds9

About (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbutan-1-one

(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbutan-1-one (PubChem CID 102391430) has the molecular formula C28H23FO5S2 and a molecular weight of 522.62 g/mol. Its IUPAC name is (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbutan-1-one.

Molecular Properties

Compound Name(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbutan-1-one
PubChem CID102391430
Molecular FormulaC28H23FO5S2
Molecular Weight522.62 g/mol
Exact Mass522.10
IUPAC Name(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbutan-1-one
SMILESO=C(C[C@@H](c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23FO5S2/c29-28(35(31,32)24-17-9-3-10-18-24,36(33,34)25-19-11-4-12-20-25)26(22-13-5-1-6-14-22)21-27(30)23-15-7-2-8-16-23/h1-20,26H,21H2/t26-/m0/s1
InChIKeyUWNSZQMSSLEJNS-SANMLTNESA-N
XLogP5.61
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbutan-1-one?
The IUPAC name of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbutan-1-one (CID 102391430) is (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbutan-1-one.
What is the SMILES notation for (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbutan-1-one?
The canonical SMILES for (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbutan-1-one is O=C(C[C@@H](c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbutan-1-one?
The InChIKey is UWNSZQMSSLEJNS-SANMLTNESA-N. The full InChI is InChI=1S/C28H23FO5S2/c29-28(35(31,32)24-17-9-3-10-18-24,36(33,34)25-19-11-4-12-20-25)26(22-13-5-1-6-14-22)21-27(30)23-15-7-2-8-16-23/h1-20,26H,21H2/t26-/m0/s1.
What are the key properties of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbutan-1-one?
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbutan-1-one has a molecular weight of 522.62 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbutan-1-one is sourced from PubChem (CID 102391430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).