2-amino-2-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroacetic acid

C10H12FNO6S — CID 141144852

IUPAC2-amino-2-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroacetic acid
SMILESCOc1ccc(S(=O)(=O)C(N)(F)C(=O)O)cc1OC
InChIInChI=1S/C10H12FNO6S/c1-17-7-4-3-6(5-8(7)18-2)19(15,16)10(11,12)9(13)14/h3-5H,12H2,1-2H3,(H,13,14)
InChIKeyJUINCMPDIZUEEE-UHFFFAOYSA-N
MW293.27 g/mol
LogP0.14
Rot. Bonds5

About 2-amino-2-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroacetic acid

2-amino-2-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroacetic acid (PubChem CID 141144852) has the molecular formula C10H12FNO6S and a molecular weight of 293.27 g/mol. Its IUPAC name is 2-amino-2-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroacetic acid.

Molecular Properties

Compound Name2-amino-2-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroacetic acid
PubChem CID141144852
Molecular FormulaC10H12FNO6S
Molecular Weight293.27 g/mol
Exact Mass293.04
IUPAC Name2-amino-2-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroacetic acid
SMILESCOc1ccc(S(=O)(=O)C(N)(F)C(=O)O)cc1OC
InChIInChI=1S/C10H12FNO6S/c1-17-7-4-3-6(5-8(7)18-2)19(15,16)10(11,12)9(13)14/h3-5H,12H2,1-2H3,(H,13,14)
InChIKeyJUINCMPDIZUEEE-UHFFFAOYSA-N
XLogP0.14
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroacetic acid?
The IUPAC name of 2-amino-2-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroacetic acid (CID 141144852) is 2-amino-2-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroacetic acid.
What is the SMILES notation for 2-amino-2-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroacetic acid?
The canonical SMILES for 2-amino-2-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroacetic acid is COc1ccc(S(=O)(=O)C(N)(F)C(=O)O)cc1OC.
What is the InChIKey of 2-amino-2-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroacetic acid?
The InChIKey is JUINCMPDIZUEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO6S/c1-17-7-4-3-6(5-8(7)18-2)19(15,16)10(11,12)9(13)14/h3-5H,12H2,1-2H3,(H,13,14).
What are the key properties of 2-amino-2-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroacetic acid?
2-amino-2-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroacetic acid has a molecular weight of 293.27 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroacetic acid is sourced from PubChem (CID 141144852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).