2-[(4-carbamoyl-2-fluorophenyl)methylsulfinyl]acetic acid

C10H10FNO4S — CID 60982846

IUPAC2-[(4-carbamoyl-2-fluorophenyl)methylsulfinyl]acetic acid
SMILESNC(=O)c1ccc(CS(=O)CC(=O)O)c(F)c1
InChIInChI=1S/C10H10FNO4S/c11-8-3-6(10(12)15)1-2-7(8)4-17(16)5-9(13)14/h1-3H,4-5H2,(H2,12,15)(H,13,14)
InChIKeyAEOWWJPLOOVSKJ-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.26
Rot. Bonds5

About 2-[(4-carbamoyl-2-fluorophenyl)methylsulfinyl]acetic acid

2-[(4-carbamoyl-2-fluorophenyl)methylsulfinyl]acetic acid (PubChem CID 60982846) has the molecular formula C10H10FNO4S and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[(4-carbamoyl-2-fluorophenyl)methylsulfinyl]acetic acid.

Molecular Properties

Compound Name2-[(4-carbamoyl-2-fluorophenyl)methylsulfinyl]acetic acid
PubChem CID60982846
Molecular FormulaC10H10FNO4S
Molecular Weight259.26 g/mol
Exact Mass259.03
IUPAC Name2-[(4-carbamoyl-2-fluorophenyl)methylsulfinyl]acetic acid
SMILESNC(=O)c1ccc(CS(=O)CC(=O)O)c(F)c1
InChIInChI=1S/C10H10FNO4S/c11-8-3-6(10(12)15)1-2-7(8)4-17(16)5-9(13)14/h1-3H,4-5H2,(H2,12,15)(H,13,14)
InChIKeyAEOWWJPLOOVSKJ-UHFFFAOYSA-N
XLogP0.26
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-3-fluorobenzamide
CID 81192566
3-fluoro-4-(2-hydroxyethyl)benzamide
CID 175907153
4-[(4-amino-3-chlorophenyl)sulfinylmethyl]-3-fluorobenzamide
CID 81201890
2-[(2,4-dichlorophenyl)methylsulfinyl]acetic acid
CID 60982109
3-fluoro-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzamide
CID 63769254
2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 60839972
4-[(tert-butylamino)methyl]-3-fluorobenzamide
CID 28586612
4-[(4-bromo-2-fluorophenyl)methylsulfinylmethyl]benzoic acid
CID 123107049
2-[(4-carbamoyl-2-fluorophenyl)methylsulfonyl]propanoic acid
CID 24711821
3-fluoro-4-[(4-oxo-1-pyridinyl)methyl]benzamide
CID 116622136
2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 43468217
4-[(2-chloroanilino)methyl]-3-fluorobenzamide
CID 28581400

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamoyl-2-fluorophenyl)methylsulfinyl]acetic acid?
The IUPAC name of 2-[(4-carbamoyl-2-fluorophenyl)methylsulfinyl]acetic acid (CID 60982846) is 2-[(4-carbamoyl-2-fluorophenyl)methylsulfinyl]acetic acid.
What is the SMILES notation for 2-[(4-carbamoyl-2-fluorophenyl)methylsulfinyl]acetic acid?
The canonical SMILES for 2-[(4-carbamoyl-2-fluorophenyl)methylsulfinyl]acetic acid is NC(=O)c1ccc(CS(=O)CC(=O)O)c(F)c1.
What is the InChIKey of 2-[(4-carbamoyl-2-fluorophenyl)methylsulfinyl]acetic acid?
The InChIKey is AEOWWJPLOOVSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO4S/c11-8-3-6(10(12)15)1-2-7(8)4-17(16)5-9(13)14/h1-3H,4-5H2,(H2,12,15)(H,13,14).
What are the key properties of 2-[(4-carbamoyl-2-fluorophenyl)methylsulfinyl]acetic acid?
2-[(4-carbamoyl-2-fluorophenyl)methylsulfinyl]acetic acid has a molecular weight of 259.26 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamoyl-2-fluorophenyl)methylsulfinyl]acetic acid is sourced from PubChem (CID 60982846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).