2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-[hydroxy(methyl)phosphoryl]butanoic acid

C9H15FNO7PS — CID 168713038

IUPAC2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-[hydroxy(methyl)phosphoryl]butanoic acid
SMILESCP(=O)(O)CCC(C(=O)O)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C9H15FNO7PS/c1-19(15,16)3-2-7(9(13)14)11-5-6(4-8(11)12)20(10,17)18/h6-7H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyIWTHKFODBCAWJF-UHFFFAOYSA-N
MW331.26 g/mol
LogP-0.37
Rot. Bonds6

About 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-[hydroxy(methyl)phosphoryl]butanoic acid

2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-[hydroxy(methyl)phosphoryl]butanoic acid (PubChem CID 168713038) has the molecular formula C9H15FNO7PS and a molecular weight of 331.26 g/mol. Its IUPAC name is 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-[hydroxy(methyl)phosphoryl]butanoic acid.

Molecular Properties

Compound Name2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-[hydroxy(methyl)phosphoryl]butanoic acid
PubChem CID168713038
Molecular FormulaC9H15FNO7PS
Molecular Weight331.26 g/mol
Exact Mass331.03
IUPAC Name2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-[hydroxy(methyl)phosphoryl]butanoic acid
SMILESCP(=O)(O)CCC(C(=O)O)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C9H15FNO7PS/c1-19(15,16)3-2-7(9(13)14)11-5-6(4-8(11)12)20(10,17)18/h6-7H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyIWTHKFODBCAWJF-UHFFFAOYSA-N
XLogP-0.37
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-[hydroxy(methyl)phosphoryl]butanoic acid?
The IUPAC name of 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-[hydroxy(methyl)phosphoryl]butanoic acid (CID 168713038) is 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-[hydroxy(methyl)phosphoryl]butanoic acid.
What is the SMILES notation for 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-[hydroxy(methyl)phosphoryl]butanoic acid?
The canonical SMILES for 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-[hydroxy(methyl)phosphoryl]butanoic acid is CP(=O)(O)CCC(C(=O)O)N1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-[hydroxy(methyl)phosphoryl]butanoic acid?
The InChIKey is IWTHKFODBCAWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FNO7PS/c1-19(15,16)3-2-7(9(13)14)11-5-6(4-8(11)12)20(10,17)18/h6-7H,2-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-[hydroxy(methyl)phosphoryl]butanoic acid?
2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-[hydroxy(methyl)phosphoryl]butanoic acid has a molecular weight of 331.26 g/mol, XLogP of -0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-[hydroxy(methyl)phosphoryl]butanoic acid is sourced from PubChem (CID 168713038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).