[3-fluoro-4-(3-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenyl]methanesulfinate

C13H13FNO5S- — CID 174574016

IUPAC[3-fluoro-4-(3-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenyl]methanesulfinate
SMILESCOC(=O)C1CCN(c2ccc(CS(=O)[O-])cc2F)C1=O
InChIInChI=1S/C13H14FNO5S/c1-20-13(17)9-4-5-15(12(9)16)11-3-2-8(6-10(11)14)7-21(18)19/h2-3,6,9H,4-5,7H2,1H3,(H,18,19)/p-1
InChIKeyYNDXOZKFHZOPAB-UHFFFAOYSA-M
MW314.31 g/mol
LogP0.73
Rot. Bonds4

About [3-fluoro-4-(3-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenyl]methanesulfinate

[3-fluoro-4-(3-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenyl]methanesulfinate (PubChem CID 174574016) has the molecular formula C13H13FNO5S- and a molecular weight of 314.31 g/mol. Its IUPAC name is [3-fluoro-4-(3-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[3-fluoro-4-(3-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenyl]methanesulfinate
PubChem CID174574016
Molecular FormulaC13H13FNO5S-
Molecular Weight314.31 g/mol
Exact Mass314.05
IUPAC Name[3-fluoro-4-(3-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenyl]methanesulfinate
SMILESCOC(=O)C1CCN(c2ccc(CS(=O)[O-])cc2F)C1=O
InChIInChI=1S/C13H14FNO5S/c1-20-13(17)9-4-5-15(12(9)16)11-3-2-8(6-10(11)14)7-21(18)19/h2-3,6,9H,4-5,7H2,1H3,(H,18,19)/p-1
InChIKeyYNDXOZKFHZOPAB-UHFFFAOYSA-M
XLogP0.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(3-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenyl]methanesulfinate?
The IUPAC name of [3-fluoro-4-(3-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenyl]methanesulfinate (CID 174574016) is [3-fluoro-4-(3-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenyl]methanesulfinate.
What is the SMILES notation for [3-fluoro-4-(3-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenyl]methanesulfinate?
The canonical SMILES for [3-fluoro-4-(3-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenyl]methanesulfinate is COC(=O)C1CCN(c2ccc(CS(=O)[O-])cc2F)C1=O.
What is the InChIKey of [3-fluoro-4-(3-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenyl]methanesulfinate?
The InChIKey is YNDXOZKFHZOPAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14FNO5S/c1-20-13(17)9-4-5-15(12(9)16)11-3-2-8(6-10(11)14)7-21(18)19/h2-3,6,9H,4-5,7H2,1H3,(H,18,19)/p-1.
What are the key properties of [3-fluoro-4-(3-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenyl]methanesulfinate?
[3-fluoro-4-(3-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenyl]methanesulfinate has a molecular weight of 314.31 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(3-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenyl]methanesulfinate is sourced from PubChem (CID 174574016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).