3-[(6-bromoquinolin-8-yl)sulfonylamino]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid

C16H10BrF5N2O5S2 — CID 155533048

IUPAC3-[(6-bromoquinolin-8-yl)sulfonylamino]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid
SMILESO=C(O)c1cc(S(F)(F)(F)(F)F)cc(NS(=O)(=O)c2cc(Br)cc3cccnc23)c1O
InChIInChI=1S/C16H10BrF5N2O5S2/c17-9-4-8-2-1-3-23-14(8)13(5-9)30(28,29)24-12-7-10(31(18,19,20,21)22)6-11(15(12)25)16(26)27/h1-7,24-25H,(H,26,27)
InChIKeyHTNUDGDQTGKVCW-UHFFFAOYSA-N
MW549.29 g/mol
LogP5.86
Rot. Bonds5

About 3-[(6-bromoquinolin-8-yl)sulfonylamino]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid

3-[(6-bromoquinolin-8-yl)sulfonylamino]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid (PubChem CID 155533048) has the molecular formula C16H10BrF5N2O5S2 and a molecular weight of 549.29 g/mol. Its IUPAC name is 3-[(6-bromoquinolin-8-yl)sulfonylamino]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid.

Molecular Properties

Compound Name3-[(6-bromoquinolin-8-yl)sulfonylamino]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid
PubChem CID155533048
Molecular FormulaC16H10BrF5N2O5S2
Molecular Weight549.29 g/mol
Exact Mass547.91
IUPAC Name3-[(6-bromoquinolin-8-yl)sulfonylamino]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid
SMILESO=C(O)c1cc(S(F)(F)(F)(F)F)cc(NS(=O)(=O)c2cc(Br)cc3cccnc23)c1O
InChIInChI=1S/C16H10BrF5N2O5S2/c17-9-4-8-2-1-3-23-14(8)13(5-9)30(28,29)24-12-7-10(31(18,19,20,21)22)6-11(15(12)25)16(26)27/h1-7,24-25H,(H,26,27)
InChIKeyHTNUDGDQTGKVCW-UHFFFAOYSA-N
XLogP5.86
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.29
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(6-bromoquinolin-8-yl)sulfonylamino]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid?
The IUPAC name of 3-[(6-bromoquinolin-8-yl)sulfonylamino]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid (CID 155533048) is 3-[(6-bromoquinolin-8-yl)sulfonylamino]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid.
What is the SMILES notation for 3-[(6-bromoquinolin-8-yl)sulfonylamino]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid?
The canonical SMILES for 3-[(6-bromoquinolin-8-yl)sulfonylamino]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid is O=C(O)c1cc(S(F)(F)(F)(F)F)cc(NS(=O)(=O)c2cc(Br)cc3cccnc23)c1O.
What is the InChIKey of 3-[(6-bromoquinolin-8-yl)sulfonylamino]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid?
The InChIKey is HTNUDGDQTGKVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF5N2O5S2/c17-9-4-8-2-1-3-23-14(8)13(5-9)30(28,29)24-12-7-10(31(18,19,20,21)22)6-11(15(12)25)16(26)27/h1-7,24-25H,(H,26,27).
What are the key properties of 3-[(6-bromoquinolin-8-yl)sulfonylamino]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid?
3-[(6-bromoquinolin-8-yl)sulfonylamino]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid has a molecular weight of 549.29 g/mol, XLogP of 5.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromoquinolin-8-yl)sulfonylamino]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid is sourced from PubChem (CID 155533048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).