3-[4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one

C20H20FNO7S2 — CID 102326065

IUPAC3-[4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one
SMILESCC(CC(=O)N1CCOC1=O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20FNO7S2/c1-15(14-18(23)22-12-13-29-19(22)24)20(21,30(25,26)16-8-4-2-5-9-16)31(27,28)17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3
InChIKeyLQIJQOINXBTEJS-UHFFFAOYSA-N
MW469.51 g/mol
LogP2.56
Rot. Bonds7

About 3-[4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one

3-[4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one (PubChem CID 102326065) has the molecular formula C20H20FNO7S2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 3-[4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one
PubChem CID102326065
Molecular FormulaC20H20FNO7S2
Molecular Weight469.51 g/mol
Exact Mass469.07
IUPAC Name3-[4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one
SMILESCC(CC(=O)N1CCOC1=O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20FNO7S2/c1-15(14-18(23)22-12-13-29-19(22)24)20(21,30(25,26)16-8-4-2-5-9-16)31(27,28)17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3
InChIKeyLQIJQOINXBTEJS-UHFFFAOYSA-N
XLogP2.56
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-3-[2-(benzenesulfonyl)-1-fluorocyclopropanecarbonyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 135062501
3-[3-[Bis(benzenesulfonyl)-fluoromethyl]pentanoyl]-1,3-oxazolidin-2-one
CID 102326066
3-[3-[Bis(benzenesulfonyl)-fluoromethyl]hexanoyl]-1,3-oxazolidin-2-one
CID 140119074
1,1-Difluoro-2-oxo-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonate;triphenylsulfanium
CID 157829679
3-[4-(Benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 102326069
3-[(2S,3S)-2-methyl-3-phenylsulfanylbutanoyl]-1,3-oxazolidin-2-one
CID 101616260
3-[(2S,3R)-2-methyl-3-phenylsulfanylbutanoyl]-1,3-oxazolidin-2-one
CID 101616261

Frequently Asked Questions

What is the IUPAC name of 3-[4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one (CID 102326065) is 3-[4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one is CC(CC(=O)N1CCOC1=O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one?
The InChIKey is LQIJQOINXBTEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO7S2/c1-15(14-18(23)22-12-13-29-19(22)24)20(21,30(25,26)16-8-4-2-5-9-16)31(27,28)17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3.
What are the key properties of 3-[4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one?
3-[4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one has a molecular weight of 469.51 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102326065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).