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

C17H15BrF3NO8S — CID 155597991

IUPAC3-[[5-bromo-2-hydroxy-3-(3-hydroxypropyl)phenyl]sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Br)cc(CCCO)c2O)c1O
InChIInChI=1S/C17H15BrF3NO8S/c18-9-4-8(2-1-3-23)14(24)13(5-9)31(28,29)22-12-7-10(30-17(19,20)21)6-11(15(12)25)16(26)27/h4-7,22-25H,1-3H2,(H,26,27)
InChIKeyCMGIURDMAZPMNU-UHFFFAOYSA-N
MW530.27 g/mol
LogP3.18
Rot. Bonds8

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

3-[[5-bromo-2-hydroxy-3-(3-hydroxypropyl)phenyl]sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid (PubChem CID 155597991) has the molecular formula C17H15BrF3NO8S and a molecular weight of 530.27 g/mol. Its IUPAC name is 3-[[5-bromo-2-hydroxy-3-(3-hydroxypropyl)phenyl]sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-[[5-bromo-2-hydroxy-3-(3-hydroxypropyl)phenyl]sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid
PubChem CID155597991
Molecular FormulaC17H15BrF3NO8S
Molecular Weight530.27 g/mol
Exact Mass528.97
IUPAC Name3-[[5-bromo-2-hydroxy-3-(3-hydroxypropyl)phenyl]sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Br)cc(CCCO)c2O)c1O
InChIInChI=1S/C17H15BrF3NO8S/c18-9-4-8(2-1-3-23)14(24)13(5-9)31(28,29)22-12-7-10(30-17(19,20)21)6-11(15(12)25)16(26)27/h4-7,22-25H,1-3H2,(H,26,27)
InChIKeyCMGIURDMAZPMNU-UHFFFAOYSA-N
XLogP3.18
TPSA153.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.27
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-hydroxy-3-(3-hydroxypropyl)phenyl]sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-[[5-bromo-2-hydroxy-3-(3-hydroxypropyl)phenyl]sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid (CID 155597991) is 3-[[5-bromo-2-hydroxy-3-(3-hydroxypropyl)phenyl]sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-[[5-bromo-2-hydroxy-3-(3-hydroxypropyl)phenyl]sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-[[5-bromo-2-hydroxy-3-(3-hydroxypropyl)phenyl]sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid is O=C(O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Br)cc(CCCO)c2O)c1O.
What is the InChIKey of 3-[[5-bromo-2-hydroxy-3-(3-hydroxypropyl)phenyl]sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid?
The InChIKey is CMGIURDMAZPMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF3NO8S/c18-9-4-8(2-1-3-23)14(24)13(5-9)31(28,29)22-12-7-10(30-17(19,20)21)6-11(15(12)25)16(26)27/h4-7,22-25H,1-3H2,(H,26,27).
What are the key properties of 3-[[5-bromo-2-hydroxy-3-(3-hydroxypropyl)phenyl]sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid?
3-[[5-bromo-2-hydroxy-3-(3-hydroxypropyl)phenyl]sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid has a molecular weight of 530.27 g/mol, XLogP of 3.18, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-hydroxy-3-(3-hydroxypropyl)phenyl]sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 155597991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).