3-[3-[bis(benzenesulfonyl)-fluoromethyl]pentanoyl]-1,3-oxazolidin-2-one

C21H22FNO7S2 — CID 102326066

IUPAC3-[3-[bis(benzenesulfonyl)-fluoromethyl]pentanoyl]-1,3-oxazolidin-2-one
SMILESCCC(CC(=O)N1CCOC1=O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22FNO7S2/c1-2-16(15-19(24)23-13-14-30-20(23)25)21(22,31(26,27)17-9-5-3-6-10-17)32(28,29)18-11-7-4-8-12-18/h3-12,16H,2,13-15H2,1H3
InChIKeyDGDFBOFUTVAFKC-UHFFFAOYSA-N
MW483.54 g/mol
LogP2.95
Rot. Bonds8

About 3-[3-[bis(benzenesulfonyl)-fluoromethyl]pentanoyl]-1,3-oxazolidin-2-one

3-[3-[bis(benzenesulfonyl)-fluoromethyl]pentanoyl]-1,3-oxazolidin-2-one (PubChem CID 102326066) has the molecular formula C21H22FNO7S2 and a molecular weight of 483.54 g/mol. Its IUPAC name is 3-[3-[bis(benzenesulfonyl)-fluoromethyl]pentanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-[bis(benzenesulfonyl)-fluoromethyl]pentanoyl]-1,3-oxazolidin-2-one
PubChem CID102326066
Molecular FormulaC21H22FNO7S2
Molecular Weight483.54 g/mol
Exact Mass483.08
IUPAC Name3-[3-[bis(benzenesulfonyl)-fluoromethyl]pentanoyl]-1,3-oxazolidin-2-one
SMILESCCC(CC(=O)N1CCOC1=O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22FNO7S2/c1-2-16(15-19(24)23-13-14-30-20(23)25)21(22,31(26,27)17-9-5-3-6-10-17)32(28,29)18-11-7-4-8-12-18/h3-12,16H,2,13-15H2,1H3
InChIKeyDGDFBOFUTVAFKC-UHFFFAOYSA-N
XLogP2.95
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4,4-Bis(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 102326065
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis(benzenesulfonyl)-fluoromethyl]pentanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-[bis(benzenesulfonyl)-fluoromethyl]pentanoyl]-1,3-oxazolidin-2-one (CID 102326066) is 3-[3-[bis(benzenesulfonyl)-fluoromethyl]pentanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-[bis(benzenesulfonyl)-fluoromethyl]pentanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-[bis(benzenesulfonyl)-fluoromethyl]pentanoyl]-1,3-oxazolidin-2-one is CCC(CC(=O)N1CCOC1=O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[3-[bis(benzenesulfonyl)-fluoromethyl]pentanoyl]-1,3-oxazolidin-2-one?
The InChIKey is DGDFBOFUTVAFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO7S2/c1-2-16(15-19(24)23-13-14-30-20(23)25)21(22,31(26,27)17-9-5-3-6-10-17)32(28,29)18-11-7-4-8-12-18/h3-12,16H,2,13-15H2,1H3.
What are the key properties of 3-[3-[bis(benzenesulfonyl)-fluoromethyl]pentanoyl]-1,3-oxazolidin-2-one?
3-[3-[bis(benzenesulfonyl)-fluoromethyl]pentanoyl]-1,3-oxazolidin-2-one has a molecular weight of 483.54 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis(benzenesulfonyl)-fluoromethyl]pentanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102326066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).