2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid

C13H14FNO5S — CID 168714376

IUPAC2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid
SMILESCc1cc(C)c(N2CC(S(=O)(=O)F)CC2=O)c(C(=O)O)c1
InChIInChI=1S/C13H14FNO5S/c1-7-3-8(2)12(10(4-7)13(17)18)15-6-9(5-11(15)16)21(14,19)20/h3-4,9H,5-6H2,1-2H3,(H,17,18)
InChIKeyRUZCEKUKBCMDAE-UHFFFAOYSA-N
MW315.32 g/mol
LogP1.41
Rot. Bonds3

About 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid

2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid (PubChem CID 168714376) has the molecular formula C13H14FNO5S and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid
PubChem CID168714376
Molecular FormulaC13H14FNO5S
Molecular Weight315.32 g/mol
Exact Mass315.06
IUPAC Name2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid
SMILESCc1cc(C)c(N2CC(S(=O)(=O)F)CC2=O)c(C(=O)O)c1
InChIInChI=1S/C13H14FNO5S/c1-7-3-8(2)12(10(4-7)13(17)18)15-6-9(5-11(15)16)21(14,19)20/h3-4,9H,5-6H2,1-2H3,(H,17,18)
InChIKeyRUZCEKUKBCMDAE-UHFFFAOYSA-N
XLogP1.41
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-carboxy-4,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691050
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid
CID 168507786
3-chloro-5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715157
2,5-difluoro-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715301
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid
CID 168656725
2-fluoro-5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715398
1-(2,6-dichloro-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714245
1-(2-bromo-4,6-dimethylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717703
4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 168715696
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714383
6-bromo-3-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715146
1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713630

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid?
The IUPAC name of 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid (CID 168714376) is 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid is Cc1cc(C)c(N2CC(S(=O)(=O)F)CC2=O)c(C(=O)O)c1.
What is the InChIKey of 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid?
The InChIKey is RUZCEKUKBCMDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO5S/c1-7-3-8(2)12(10(4-7)13(17)18)15-6-9(5-11(15)16)21(14,19)20/h3-4,9H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid?
2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid has a molecular weight of 315.32 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid is sourced from PubChem (CID 168714376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).