(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylsulfinylbutanoic acid

C9H14FNO6S2 — CID 168713039

IUPAC(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylsulfinylbutanoic acid
SMILESCS(=O)CCC(C(=O)O)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C9H14FNO6S2/c1-18(15)3-2-7(9(13)14)11-5-6(4-8(11)12)19(10,16)17/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyPJIDAZMRLCZOJD-UHFFFAOYSA-N
MW315.34 g/mol
LogP-0.89
Rot. Bonds6

About (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylsulfinylbutanoic acid

(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylsulfinylbutanoic acid (PubChem CID 168713039) has the molecular formula C9H14FNO6S2 and a molecular weight of 315.34 g/mol. Its IUPAC name is (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylsulfinylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylsulfinylbutanoic acid
PubChem CID168713039
Molecular FormulaC9H14FNO6S2
Molecular Weight315.34 g/mol
Exact Mass315.02
IUPAC Name(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylsulfinylbutanoic acid
SMILESCS(=O)CCC(C(=O)O)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C9H14FNO6S2/c1-18(15)3-2-7(9(13)14)11-5-6(4-8(11)12)19(10,16)17/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyPJIDAZMRLCZOJD-UHFFFAOYSA-N
XLogP-0.89
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-hydroxybutanoic acid
CID 168713395
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxy-5-oxopentanoic acid
CID 168713239
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
CID 168713067
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168713114
3-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168713336
(2S,3S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-hydroxybutanoic acid
CID 168713040
(2R)-3-(2-fluorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168713423
3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylpentanoic acid
CID 168713105
2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-(4-methoxyphenyl)acetic acid
CID 168713247
4-methylsulfinyl-2-(2-oxo-4-propylpyrrolidin-1-yl)butanamide
CID 22387137
2-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid
CID 168713285
2-(3-bromophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid
CID 168713291

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylsulfinylbutanoic acid?
The IUPAC name of (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylsulfinylbutanoic acid (CID 168713039) is (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylsulfinylbutanoic acid.
What is the SMILES notation for (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylsulfinylbutanoic acid?
The canonical SMILES for (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylsulfinylbutanoic acid is CS(=O)CCC(C(=O)O)N1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylsulfinylbutanoic acid?
The InChIKey is PJIDAZMRLCZOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO6S2/c1-18(15)3-2-7(9(13)14)11-5-6(4-8(11)12)19(10,16)17/h6-7H,2-5H2,1H3,(H,13,14).
What are the key properties of (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylsulfinylbutanoic acid?
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylsulfinylbutanoic acid has a molecular weight of 315.34 g/mol, XLogP of -0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylsulfinylbutanoic acid is sourced from PubChem (CID 168713039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).