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

C17H11BrF5NO5S2 — CID 167572189

IUPAC3-[(6-bromoquinolin-8-yl)sulfonylmethyl]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid
SMILESO=C(O)c1cc(S(F)(F)(F)(F)F)cc(CS(=O)(=O)c2cc(Br)cc3cccnc23)c1O
InChIInChI=1S/C17H11BrF5NO5S2/c18-11-4-9-2-1-3-24-15(9)14(6-11)30(28,29)8-10-5-12(31(19,20,21,22)23)7-13(16(10)25)17(26)27/h1-7,25H,8H2,(H,26,27)
InChIKeyGAZMUGOKRFKZHN-UHFFFAOYSA-N
MW548.31 g/mol
LogP6.03
Rot. Bonds5

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

3-[(6-bromoquinolin-8-yl)sulfonylmethyl]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid (PubChem CID 167572189) has the molecular formula C17H11BrF5NO5S2 and a molecular weight of 548.31 g/mol. Its IUPAC name is 3-[(6-bromoquinolin-8-yl)sulfonylmethyl]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid.

Molecular Properties

Compound Name3-[(6-bromoquinolin-8-yl)sulfonylmethyl]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid
PubChem CID167572189
Molecular FormulaC17H11BrF5NO5S2
Molecular Weight548.31 g/mol
Exact Mass546.92
IUPAC Name3-[(6-bromoquinolin-8-yl)sulfonylmethyl]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid
SMILESO=C(O)c1cc(S(F)(F)(F)(F)F)cc(CS(=O)(=O)c2cc(Br)cc3cccnc23)c1O
InChIInChI=1S/C17H11BrF5NO5S2/c18-11-4-9-2-1-3-24-15(9)14(6-11)30(28,29)8-10-5-12(31(19,20,21,22)23)7-13(16(10)25)17(26)27/h1-7,25H,8H2,(H,26,27)
InChIKeyGAZMUGOKRFKZHN-UHFFFAOYSA-N
XLogP6.03
TPSA104.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.31
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-sulfamoylquinoline-6-carboxylic acid
CID 50989782
tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline)
CID 71445169
6-(trifluoromethyl)quinoline-8-carboxylic acid
CID 129318996
3-[(2-methylphenyl)sulfonylmethyl]-5-quinolin-8-ylthiophene-2-carboxylic acid
CID 58390751
palladium;quinoline-8-carboxylic acid
CID 174945118
4-bromo-2-(pyridin-3-ylmethylsulfonyl)benzoic acid
CID 115382135
4-bromo-2-[(3-chloro-4-pyridinyl)methylsulfonyl]benzoic acid
CID 115382194
[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(1-phenylethyl)piperazin-1-yl]methanone
CID 59635226
2,4,6-tribromo-3-(6-bromoquinolin-8-yl)phenol
CID 166440517
[4-[(6-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone
CID 152949798
3-benzylsulfonylnaphthalene-2-carboxylic acid
CID 159522049
5-fluoro-2-(quinolin-8-ylsulfonylamino)benzoic acid
CID 22398672

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromoquinolin-8-yl)sulfonylmethyl]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid?
The IUPAC name of 3-[(6-bromoquinolin-8-yl)sulfonylmethyl]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid (CID 167572189) is 3-[(6-bromoquinolin-8-yl)sulfonylmethyl]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid.
What is the SMILES notation for 3-[(6-bromoquinolin-8-yl)sulfonylmethyl]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid?
The canonical SMILES for 3-[(6-bromoquinolin-8-yl)sulfonylmethyl]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid is O=C(O)c1cc(S(F)(F)(F)(F)F)cc(CS(=O)(=O)c2cc(Br)cc3cccnc23)c1O.
What is the InChIKey of 3-[(6-bromoquinolin-8-yl)sulfonylmethyl]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid?
The InChIKey is GAZMUGOKRFKZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF5NO5S2/c18-11-4-9-2-1-3-24-15(9)14(6-11)30(28,29)8-10-5-12(31(19,20,21,22)23)7-13(16(10)25)17(26)27/h1-7,25H,8H2,(H,26,27).
What are the key properties of 3-[(6-bromoquinolin-8-yl)sulfonylmethyl]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid?
3-[(6-bromoquinolin-8-yl)sulfonylmethyl]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid has a molecular weight of 548.31 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromoquinolin-8-yl)sulfonylmethyl]-2-hydroxy-5-(pentafluoro-λ6-sulfanyl)benzoic acid is sourced from PubChem (CID 167572189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).