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

C23H21FO5S2 — CID 135056193

IUPAC(3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbutan-1-one
SMILESC[C@H](CC(=O)c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H21FO5S2/c1-18(17-22(25)19-11-5-2-6-12-19)23(24,30(26,27)20-13-7-3-8-14-20)31(28,29)21-15-9-4-10-16-21/h2-16,18H,17H2,1H3/t18-/m1/s1
InChIKeyVWHURNYFJRODDB-GOSISDBHSA-N
MW460.55 g/mol
LogP4.47
Rot. Bonds8

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

(3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbutan-1-one (PubChem CID 135056193) has the molecular formula C23H21FO5S2 and a molecular weight of 460.55 g/mol. Its IUPAC name is (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name(3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbutan-1-one
PubChem CID135056193
Molecular FormulaC23H21FO5S2
Molecular Weight460.55 g/mol
Exact Mass460.08
IUPAC Name(3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbutan-1-one
SMILESC[C@H](CC(=O)c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H21FO5S2/c1-18(17-22(25)19-11-5-2-6-12-19)23(24,30(26,27)20-13-7-3-8-14-20)31(28,29)21-15-9-4-10-16-21/h2-16,18H,17H2,1H3/t18-/m1/s1
InChIKeyVWHURNYFJRODDB-GOSISDBHSA-N
XLogP4.47
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 76949
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CID 97654
2-(Phenylsulfonyl)-1-p-tolylethanone
CID 15627039
Thioxanthen-9-one 10,10-dioxide
CID 220255
1-(4-Fluorophenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 5225625
1-[4-(Benzenesulfonyl)phenyl]ethan-1-one
CID 265878
2-[4-Toluenesulfonyl]-1,4-naphthoquinone
CID 276683
1-(4-Fluorophenyl)-2-(phenylsulfonyl)ethanone
CID 1483401
3-((4-Fluorophenyl)sulfonyl)-1-(4-methylphenyl)-1-propanone
CID 4626060
11|A-Hsd1-IN-11
CID 11232699
cis-(2R,3R)-2-(benzenesulfonyl)-2-benzyl-3-(2-oxopropyl)cyclohexan-1-one
CID 25163012

Frequently Asked Questions

What is the IUPAC name of (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbutan-1-one?
The IUPAC name of (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbutan-1-one (CID 135056193) is (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbutan-1-one.
What is the SMILES notation for (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbutan-1-one?
The canonical SMILES for (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbutan-1-one is C[C@H](CC(=O)c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbutan-1-one?
The InChIKey is VWHURNYFJRODDB-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21FO5S2/c1-18(17-22(25)19-11-5-2-6-12-19)23(24,30(26,27)20-13-7-3-8-14-20)31(28,29)21-15-9-4-10-16-21/h2-16,18H,17H2,1H3/t18-/m1/s1.
What are the key properties of (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbutan-1-one?
(3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbutan-1-one has a molecular weight of 460.55 g/mol, XLogP of 4.47, 8 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)-4-fluoro-3-methyl-1-phenylbutan-1-one is sourced from PubChem (CID 135056193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).