2-(4-fluoro-2-methyl-N-sulfoanilino)-2-methylpropanoic acid

C11H14FNO5S — CID 174719391

IUPAC2-(4-fluoro-2-methyl-N-sulfoanilino)-2-methylpropanoic acid
SMILESCc1cc(F)ccc1N(C(C)(C)C(=O)O)S(=O)(=O)O
InChIInChI=1S/C11H14FNO5S/c1-7-6-8(12)4-5-9(7)13(19(16,17)18)11(2,3)10(14)15/h4-6H,1-3H3,(H,14,15)(H,16,17,18)
InChIKeyAKIQGAYULNAWIA-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.61
Rot. Bonds4

About 2-(4-fluoro-2-methyl-N-sulfoanilino)-2-methylpropanoic acid

2-(4-fluoro-2-methyl-N-sulfoanilino)-2-methylpropanoic acid (PubChem CID 174719391) has the molecular formula C11H14FNO5S and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-(4-fluoro-2-methyl-N-sulfoanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4-fluoro-2-methyl-N-sulfoanilino)-2-methylpropanoic acid
PubChem CID174719391
Molecular FormulaC11H14FNO5S
Molecular Weight291.30 g/mol
Exact Mass291.06
IUPAC Name2-(4-fluoro-2-methyl-N-sulfoanilino)-2-methylpropanoic acid
SMILESCc1cc(F)ccc1N(C(C)(C)C(=O)O)S(=O)(=O)O
InChIInChI=1S/C11H14FNO5S/c1-7-6-8(12)4-5-9(7)13(19(16,17)18)11(2,3)10(14)15/h4-6H,1-3H3,(H,14,15)(H,16,17,18)
InChIKeyAKIQGAYULNAWIA-UHFFFAOYSA-N
XLogP1.61
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methyl-N-sulfoanilino)-2-methylpropanoic acid?
The IUPAC name of 2-(4-fluoro-2-methyl-N-sulfoanilino)-2-methylpropanoic acid (CID 174719391) is 2-(4-fluoro-2-methyl-N-sulfoanilino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(4-fluoro-2-methyl-N-sulfoanilino)-2-methylpropanoic acid?
The canonical SMILES for 2-(4-fluoro-2-methyl-N-sulfoanilino)-2-methylpropanoic acid is Cc1cc(F)ccc1N(C(C)(C)C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-(4-fluoro-2-methyl-N-sulfoanilino)-2-methylpropanoic acid?
The InChIKey is AKIQGAYULNAWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO5S/c1-7-6-8(12)4-5-9(7)13(19(16,17)18)11(2,3)10(14)15/h4-6H,1-3H3,(H,14,15)(H,16,17,18).
What are the key properties of 2-(4-fluoro-2-methyl-N-sulfoanilino)-2-methylpropanoic acid?
2-(4-fluoro-2-methyl-N-sulfoanilino)-2-methylpropanoic acid has a molecular weight of 291.30 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methyl-N-sulfoanilino)-2-methylpropanoic acid is sourced from PubChem (CID 174719391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).