(3R)-4,4-bis(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylbutan-1-one

C28H23FO5S2 — CID 132524867

IUPAC(3R)-4,4-bis(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylbutan-1-one
SMILESO=C(C[C@H](c1ccc(F)cc1)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23FO5S2/c29-23-18-16-21(17-19-23)26(20-27(30)22-10-4-1-5-11-22)28(35(31,32)24-12-6-2-7-13-24)36(33,34)25-14-8-3-9-15-25/h1-19,26,28H,20H2/t26-/m1/s1
InChIKeyUFJWUDPCWYIEDO-AREMUKBSSA-N
MW522.62 g/mol
LogP5.46
Rot. Bonds9

About (3R)-4,4-bis(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylbutan-1-one

(3R)-4,4-bis(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylbutan-1-one (PubChem CID 132524867) has the molecular formula C28H23FO5S2 and a molecular weight of 522.62 g/mol. Its IUPAC name is (3R)-4,4-bis(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name(3R)-4,4-bis(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylbutan-1-one
PubChem CID132524867
Molecular FormulaC28H23FO5S2
Molecular Weight522.62 g/mol
Exact Mass522.10
IUPAC Name(3R)-4,4-bis(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylbutan-1-one
SMILESO=C(C[C@H](c1ccc(F)cc1)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23FO5S2/c29-23-18-16-21(17-19-23)26(20-27(30)22-10-4-1-5-11-22)28(35(31,32)24-12-6-2-7-13-24)36(33,34)25-14-8-3-9-15-25/h1-19,26,28H,20H2/t26-/m1/s1
InChIKeyUFJWUDPCWYIEDO-AREMUKBSSA-N
XLogP5.46
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 ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 2885001
(3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 1187637
(3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpropan-1-one
CID 1129019
(2S)-3,3-bis(benzenesulfonyl)-2-phenylpropan-1-ol
CID 101238373
3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 3135155
2-bromo-1,3,5-triphenylpentane-1,5-dione
CID 13250146
N-[2-benzoyl-5-(4-fluorophenyl)-5-oxo-3-phenylpentyl]-4-methylbenzenesulfonamide
CID 162349367
(3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
CID 102399044
3-(benzenesulfonyl)-1,2-bis(4-fluorophenyl)propan-1-one
CID 122231061
2-[2-(4-fluorobenzoyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile
CID 156788575
phenacyl 4-fluorobenzenesulfonate
CID 86156367
(3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one
CID 11982832

Frequently Asked Questions

What is the IUPAC name of (3R)-4,4-bis(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylbutan-1-one?
The IUPAC name of (3R)-4,4-bis(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylbutan-1-one (CID 132524867) is (3R)-4,4-bis(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylbutan-1-one.
What is the SMILES notation for (3R)-4,4-bis(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylbutan-1-one?
The canonical SMILES for (3R)-4,4-bis(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylbutan-1-one is O=C(C[C@H](c1ccc(F)cc1)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (3R)-4,4-bis(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylbutan-1-one?
The InChIKey is UFJWUDPCWYIEDO-AREMUKBSSA-N. The full InChI is InChI=1S/C28H23FO5S2/c29-23-18-16-21(17-19-23)26(20-27(30)22-10-4-1-5-11-22)28(35(31,32)24-12-6-2-7-13-24)36(33,34)25-14-8-3-9-15-25/h1-19,26,28H,20H2/t26-/m1/s1.
What are the key properties of (3R)-4,4-bis(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylbutan-1-one?
(3R)-4,4-bis(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylbutan-1-one has a molecular weight of 522.62 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4-bis(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylbutan-1-one is sourced from PubChem (CID 132524867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).