(3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-fluoro-2H-chromen-4-one

C23H19FO6S2 — CID 134962243

IUPAC(3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-fluoro-2H-chromen-4-one
SMILESO=C1c2ccccc2OC[C@]1(F)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19FO6S2/c24-23(16-30-20-14-8-7-13-19(20)22(23)25)15-21(31(26,27)17-9-3-1-4-10-17)32(28,29)18-11-5-2-6-12-18/h1-14,21H,15-16H2/t23-/m1/s1
InChIKeyVWTUZAAWGWBMOK-HSZRJFAPSA-N
MW474.53 g/mol
LogP3.63
Rot. Bonds6

About (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-fluoro-2H-chromen-4-one

(3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-fluoro-2H-chromen-4-one (PubChem CID 134962243) has the molecular formula C23H19FO6S2 and a molecular weight of 474.53 g/mol. Its IUPAC name is (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-fluoro-2H-chromen-4-one.

Molecular Properties

Compound Name(3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-fluoro-2H-chromen-4-one
PubChem CID134962243
Molecular FormulaC23H19FO6S2
Molecular Weight474.53 g/mol
Exact Mass474.06
IUPAC Name(3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-fluoro-2H-chromen-4-one
SMILESO=C1c2ccccc2OC[C@]1(F)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19FO6S2/c24-23(16-30-20-14-8-7-13-19(20)22(23)25)15-21(31(26,27)17-9-3-1-4-10-17)32(28,29)18-11-5-2-6-12-18/h1-14,21H,15-16H2/t23-/m1/s1
InChIKeyVWTUZAAWGWBMOK-HSZRJFAPSA-N
XLogP3.63
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
3-(4-Methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1-phenyl-1-propanone
CID 2884084
1-(2-{[4-(Benzylsulfonyl)benzyl]oxy}phenyl)ethanone
CID 1300495
3-[(4-Oxothiochromen-2-yl)sulfanylmethyl]chromen-4-one
CID 72204480
1-(4-Fluorophenyl)-3-(4-methoxyphenyl)-3-(phenylsulfonyl)propan-1-one
CID 2885001
2-(4-Methylsulfonylphenyl)-3-phenylchromen-4-one
CID 9821032
3-(2-Methylphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324901
3-(4-Fluorophenyl)-2-(4-(methylsulfonyl)phenyl)-4H-1-benzo-pyran-4-one
CID 18324902
3-(3-Fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324915
4-[3-(4-Methylsulfanylphenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 18324929
4-[3-(4-Fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 18324937
4-[3-(2-Fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 18324995

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-fluoro-2H-chromen-4-one?
The IUPAC name of (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-fluoro-2H-chromen-4-one (CID 134962243) is (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-fluoro-2H-chromen-4-one.
What is the SMILES notation for (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-fluoro-2H-chromen-4-one?
The canonical SMILES for (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-fluoro-2H-chromen-4-one is O=C1c2ccccc2OC[C@]1(F)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-fluoro-2H-chromen-4-one?
The InChIKey is VWTUZAAWGWBMOK-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H19FO6S2/c24-23(16-30-20-14-8-7-13-19(20)22(23)25)15-21(31(26,27)17-9-3-1-4-10-17)32(28,29)18-11-5-2-6-12-18/h1-14,21H,15-16H2/t23-/m1/s1.
What are the key properties of (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-fluoro-2H-chromen-4-one?
(3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-fluoro-2H-chromen-4-one has a molecular weight of 474.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-fluoro-2H-chromen-4-one is sourced from PubChem (CID 134962243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).