[4-oxo-7-(trifluoromethoxy)-1H-quinolin-3-yl]methanesulfonic acid

C11H8F3NO5S — CID 151911320

IUPAC[4-oxo-7-(trifluoromethoxy)-1H-quinolin-3-yl]methanesulfonic acid
SMILESO=c1c(CS(=O)(=O)O)c[nH]c2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C11H8F3NO5S/c12-11(13,14)20-7-1-2-8-9(3-7)15-4-6(10(8)16)5-21(17,18)19/h1-4H,5H2,(H,15,16)(H,17,18,19)
InChIKeySUVFARKNVBZMNJ-UHFFFAOYSA-N
MW323.25 g/mol
LogP1.81
Rot. Bonds3

About [4-oxo-7-(trifluoromethoxy)-1H-quinolin-3-yl]methanesulfonic acid

[4-oxo-7-(trifluoromethoxy)-1H-quinolin-3-yl]methanesulfonic acid (PubChem CID 151911320) has the molecular formula C11H8F3NO5S and a molecular weight of 323.25 g/mol. Its IUPAC name is [4-oxo-7-(trifluoromethoxy)-1H-quinolin-3-yl]methanesulfonic acid.

Molecular Properties

Compound Name[4-oxo-7-(trifluoromethoxy)-1H-quinolin-3-yl]methanesulfonic acid
PubChem CID151911320
Molecular FormulaC11H8F3NO5S
Molecular Weight323.25 g/mol
Exact Mass323.01
IUPAC Name[4-oxo-7-(trifluoromethoxy)-1H-quinolin-3-yl]methanesulfonic acid
SMILESO=c1c(CS(=O)(=O)O)c[nH]c2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C11H8F3NO5S/c12-11(13,14)20-7-1-2-8-9(3-7)15-4-6(10(8)16)5-21(17,18)19/h1-4H,5H2,(H,15,16)(H,17,18,19)
InChIKeySUVFARKNVBZMNJ-UHFFFAOYSA-N
XLogP1.81
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[6-(trifluoromethoxy)-1H-indol-3-yl]ethanamine
CID 34176010
2-methyl-3-methylsulfonyl-7-(trifluoromethoxy)-1H-quinolin-4-one
CID 67946471
3-methyl-6-(trifluoromethoxy)-1H-quinolin-4-one
CID 71146329
barium(2+);1H-indol-3-ylmethanesulfonic acid
CID 54605499
2-(7-chloro-4-oxo-1H-quinolin-3-yl)acetic acid
CID 84700341
2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynylamino]-1H-indol-3-yl]acetic acid
CID 67012190
3-(aminomethyl)-7-fluoro-1H-quinolin-4-one
CID 82504898
3-(1H-indol-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide
CID 6736716
N-[2-chloro-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1H-indol-6-amine
CID 134357306
methyl 2-methyl-2-nitro-3-[5-(trifluoromethoxy)-1H-indol-3-yl]propanoate
CID 72683042
N-(5,6-difluoro-1H-indol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 154653153
2-methylsulfonyl-6-(trifluoromethoxy)-1H-benzimidazole
CID 11507419

Frequently Asked Questions

What is the IUPAC name of [4-oxo-7-(trifluoromethoxy)-1H-quinolin-3-yl]methanesulfonic acid?
The IUPAC name of [4-oxo-7-(trifluoromethoxy)-1H-quinolin-3-yl]methanesulfonic acid (CID 151911320) is [4-oxo-7-(trifluoromethoxy)-1H-quinolin-3-yl]methanesulfonic acid.
What is the SMILES notation for [4-oxo-7-(trifluoromethoxy)-1H-quinolin-3-yl]methanesulfonic acid?
The canonical SMILES for [4-oxo-7-(trifluoromethoxy)-1H-quinolin-3-yl]methanesulfonic acid is O=c1c(CS(=O)(=O)O)c[nH]c2cc(OC(F)(F)F)ccc12.
What is the InChIKey of [4-oxo-7-(trifluoromethoxy)-1H-quinolin-3-yl]methanesulfonic acid?
The InChIKey is SUVFARKNVBZMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO5S/c12-11(13,14)20-7-1-2-8-9(3-7)15-4-6(10(8)16)5-21(17,18)19/h1-4H,5H2,(H,15,16)(H,17,18,19).
What are the key properties of [4-oxo-7-(trifluoromethoxy)-1H-quinolin-3-yl]methanesulfonic acid?
[4-oxo-7-(trifluoromethoxy)-1H-quinolin-3-yl]methanesulfonic acid has a molecular weight of 323.25 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-7-(trifluoromethoxy)-1H-quinolin-3-yl]methanesulfonic acid is sourced from PubChem (CID 151911320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).