3-[(5-bromo-2-hydroxy-3-propylphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid

C17H15BrF3NO7S — CID 155597896

IUPAC3-[(5-bromo-2-hydroxy-3-propylphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid
SMILESCCCc1cc(Br)cc(S(=O)(=O)Nc2cc(OC(F)(F)F)cc(C(=O)O)c2O)c1O
InChIInChI=1S/C17H15BrF3NO7S/c1-2-3-8-4-9(18)5-13(14(8)23)30(27,28)22-12-7-10(29-17(19,20)21)6-11(15(12)24)16(25)26/h4-7,22-24H,2-3H2,1H3,(H,25,26)
InChIKeyKGMUKVOFDKBGRV-UHFFFAOYSA-N
MW514.27 g/mol
LogP4.21
Rot. Bonds7

About 3-[(5-bromo-2-hydroxy-3-propylphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid

3-[(5-bromo-2-hydroxy-3-propylphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid (PubChem CID 155597896) has the molecular formula C17H15BrF3NO7S and a molecular weight of 514.27 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxy-3-propylphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxy-3-propylphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid
PubChem CID155597896
Molecular FormulaC17H15BrF3NO7S
Molecular Weight514.27 g/mol
Exact Mass512.97
IUPAC Name3-[(5-bromo-2-hydroxy-3-propylphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid
SMILESCCCc1cc(Br)cc(S(=O)(=O)Nc2cc(OC(F)(F)F)cc(C(=O)O)c2O)c1O
InChIInChI=1S/C17H15BrF3NO7S/c1-2-3-8-4-9(18)5-13(14(8)23)30(27,28)22-12-7-10(29-17(19,20)21)6-11(15(12)24)16(25)26/h4-7,22-24H,2-3H2,1H3,(H,25,26)
InChIKeyKGMUKVOFDKBGRV-UHFFFAOYSA-N
XLogP4.21
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.27
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(5-bromo-2-hydroxy-3-propylphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxy-3-propylphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-[(5-bromo-2-hydroxy-3-propylphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid (CID 155597896) is 3-[(5-bromo-2-hydroxy-3-propylphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-[(5-bromo-2-hydroxy-3-propylphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-[(5-bromo-2-hydroxy-3-propylphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid is CCCc1cc(Br)cc(S(=O)(=O)Nc2cc(OC(F)(F)F)cc(C(=O)O)c2O)c1O.
What is the InChIKey of 3-[(5-bromo-2-hydroxy-3-propylphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid?
The InChIKey is KGMUKVOFDKBGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF3NO7S/c1-2-3-8-4-9(18)5-13(14(8)23)30(27,28)22-12-7-10(29-17(19,20)21)6-11(15(12)24)16(25)26/h4-7,22-24H,2-3H2,1H3,(H,25,26).
What are the key properties of 3-[(5-bromo-2-hydroxy-3-propylphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid?
3-[(5-bromo-2-hydroxy-3-propylphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid has a molecular weight of 514.27 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxy-3-propylphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 155597896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).