1-[5-carbamoyl-2-(trifluoromethyl)phenyl]propane-2-sulfonic acid

C11H12F3NO4S — CID 175256616

IUPAC1-[5-carbamoyl-2-(trifluoromethyl)phenyl]propane-2-sulfonic acid
SMILESCC(Cc1cc(C(N)=O)ccc1C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C11H12F3NO4S/c1-6(20(17,18)19)4-8-5-7(10(15)16)2-3-9(8)11(12,13)14/h2-3,5-6H,4H2,1H3,(H2,15,16)(H,17,18,19)
InChIKeyLAFGCNQIOTVHNM-UHFFFAOYSA-N
MW311.28 g/mol
LogP1.62
Rot. Bonds4

About 1-[5-carbamoyl-2-(trifluoromethyl)phenyl]propane-2-sulfonic acid

1-[5-carbamoyl-2-(trifluoromethyl)phenyl]propane-2-sulfonic acid (PubChem CID 175256616) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is 1-[5-carbamoyl-2-(trifluoromethyl)phenyl]propane-2-sulfonic acid.

Molecular Properties

Compound Name1-[5-carbamoyl-2-(trifluoromethyl)phenyl]propane-2-sulfonic acid
PubChem CID175256616
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Name1-[5-carbamoyl-2-(trifluoromethyl)phenyl]propane-2-sulfonic acid
SMILESCC(Cc1cc(C(N)=O)ccc1C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C11H12F3NO4S/c1-6(20(17,18)19)4-8-5-7(10(15)16)2-3-9(8)11(12,13)14/h2-3,5-6H,4H2,1H3,(H2,15,16)(H,17,18,19)
InChIKeyLAFGCNQIOTVHNM-UHFFFAOYSA-N
XLogP1.62
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 51.62
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 1-[5-carbamoyl-2-(trifluoromethyl)phenyl]propane-2-sulfonic acid?
The IUPAC name of 1-[5-carbamoyl-2-(trifluoromethyl)phenyl]propane-2-sulfonic acid (CID 175256616) is 1-[5-carbamoyl-2-(trifluoromethyl)phenyl]propane-2-sulfonic acid.
What is the SMILES notation for 1-[5-carbamoyl-2-(trifluoromethyl)phenyl]propane-2-sulfonic acid?
The canonical SMILES for 1-[5-carbamoyl-2-(trifluoromethyl)phenyl]propane-2-sulfonic acid is CC(Cc1cc(C(N)=O)ccc1C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 1-[5-carbamoyl-2-(trifluoromethyl)phenyl]propane-2-sulfonic acid?
The InChIKey is LAFGCNQIOTVHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c1-6(20(17,18)19)4-8-5-7(10(15)16)2-3-9(8)11(12,13)14/h2-3,5-6H,4H2,1H3,(H2,15,16)(H,17,18,19).
What are the key properties of 1-[5-carbamoyl-2-(trifluoromethyl)phenyl]propane-2-sulfonic acid?
1-[5-carbamoyl-2-(trifluoromethyl)phenyl]propane-2-sulfonic acid has a molecular weight of 311.28 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-carbamoyl-2-(trifluoromethyl)phenyl]propane-2-sulfonic acid is sourced from PubChem (CID 175256616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).