5,8-bis[[4-(trifluoromethoxy)phenyl]sulfonyl]isoquinoline

C23H13F6NO6S2 — CID 71502926

IUPAC5,8-bis[[4-(trifluoromethoxy)phenyl]sulfonyl]isoquinoline
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)c1ccc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2cnccc12
InChIInChI=1S/C23H13F6NO6S2/c24-22(25,26)35-14-1-5-16(6-2-14)37(31,32)20-9-10-21(19-13-30-12-11-18(19)20)38(33,34)17-7-3-15(4-8-17)36-23(27,28)29/h1-13H
InChIKeyOIRBFGZBXKDZCY-UHFFFAOYSA-N
MW577.48 g/mol
LogP5.70
Rot. Bonds6

About 5,8-bis[[4-(trifluoromethoxy)phenyl]sulfonyl]isoquinoline

5,8-bis[[4-(trifluoromethoxy)phenyl]sulfonyl]isoquinoline (PubChem CID 71502926) has the molecular formula C23H13F6NO6S2 and a molecular weight of 577.48 g/mol. Its IUPAC name is 5,8-bis[[4-(trifluoromethoxy)phenyl]sulfonyl]isoquinoline.

Molecular Properties

Compound Name5,8-bis[[4-(trifluoromethoxy)phenyl]sulfonyl]isoquinoline
PubChem CID71502926
Molecular FormulaC23H13F6NO6S2
Molecular Weight577.48 g/mol
Exact Mass577.01
IUPAC Name5,8-bis[[4-(trifluoromethoxy)phenyl]sulfonyl]isoquinoline
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)c1ccc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2cnccc12
InChIInChI=1S/C23H13F6NO6S2/c24-22(25,26)35-14-1-5-16(6-2-14)37(31,32)20-9-10-21(19-13-30-12-11-18(19)20)38(33,34)17-7-3-15(4-8-17)36-23(27,28)29/h1-13H
InChIKeyOIRBFGZBXKDZCY-UHFFFAOYSA-N
XLogP5.70
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.48
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-tert-butyl-4-[4-(trifluoromethoxy)phenyl]sulfonylaniline
CID 22358258
5-[4-(trifluoromethoxy)phenyl]sulfonylpyridin-3-amine
CID 142750443
5-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonylpyridin-3-amine
CID 150115631
2-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonylpyridin-3-amine
CID 158325201
N-fluoro-4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]sulfonylbenzenesulfonamide
CID 57337680
5-chloro-6-[4-(trifluoromethoxy)phenyl]sulfonyl-1H-benzimidazole
CID 141252380
2-amino-2-hydroxy-1-[5-[4-(trifluoromethoxy)phenyl]sulfonyl-3-pyridinyl]ethanone
CID 175316640
4-(trifluoromethoxy)benzenesulfonohydrazide
CID 2744727
4-(trifluoromethoxy)pyridine-3-sulfonamide
CID 118829617
1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 153455633
2-(2-fluorophenyl)sulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-4-(trifluoromethoxy)benzene
CID 10345941
(R)-pyridin-4-yl-[4-(trifluoromethoxy)phenyl]methanamine
CID 171246372

Frequently Asked Questions

What is the IUPAC name of 5,8-bis[[4-(trifluoromethoxy)phenyl]sulfonyl]isoquinoline?
The IUPAC name of 5,8-bis[[4-(trifluoromethoxy)phenyl]sulfonyl]isoquinoline (CID 71502926) is 5,8-bis[[4-(trifluoromethoxy)phenyl]sulfonyl]isoquinoline.
What is the SMILES notation for 5,8-bis[[4-(trifluoromethoxy)phenyl]sulfonyl]isoquinoline?
The canonical SMILES for 5,8-bis[[4-(trifluoromethoxy)phenyl]sulfonyl]isoquinoline is O=S(=O)(c1ccc(OC(F)(F)F)cc1)c1ccc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2cnccc12.
What is the InChIKey of 5,8-bis[[4-(trifluoromethoxy)phenyl]sulfonyl]isoquinoline?
The InChIKey is OIRBFGZBXKDZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F6NO6S2/c24-22(25,26)35-14-1-5-16(6-2-14)37(31,32)20-9-10-21(19-13-30-12-11-18(19)20)38(33,34)17-7-3-15(4-8-17)36-23(27,28)29/h1-13H.
What are the key properties of 5,8-bis[[4-(trifluoromethoxy)phenyl]sulfonyl]isoquinoline?
5,8-bis[[4-(trifluoromethoxy)phenyl]sulfonyl]isoquinoline has a molecular weight of 577.48 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis[[4-(trifluoromethoxy)phenyl]sulfonyl]isoquinoline is sourced from PubChem (CID 71502926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).