2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C17H14F3NO4S — CID 68580000

IUPAC2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C17H14F3NO4S/c18-17(19,20)14-3-5-15(6-4-14)26(24,25)21-8-7-11-1-2-12(16(22)23)9-13(11)10-21/h1-6,9H,7-8,10H2,(H,22,23)
InChIKeyYSCMBQILOUBYHR-UHFFFAOYSA-N
MW385.36 g/mol
LogP3.15
Rot. Bonds3

About 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 68580000) has the molecular formula C17H14F3NO4S and a molecular weight of 385.36 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID68580000
Molecular FormulaC17H14F3NO4S
Molecular Weight385.36 g/mol
Exact Mass385.06
IUPAC Name2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C17H14F3NO4S/c18-17(19,20)14-3-5-15(6-4-14)26(24,25)21-8-7-11-1-2-12(16(22)23)9-13(11)10-21/h1-6,9H,7-8,10H2,(H,22,23)
InChIKeyYSCMBQILOUBYHR-UHFFFAOYSA-N
XLogP3.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-benzoic acid
CID 712934
4-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)benzoic acid
CID 863775
3-[(7-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71449919
3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71449920
3-[(5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71453568
3-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71453569
3-[(6-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71453570
3-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71455294
3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71455295
3-[(7-ethynyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71458937
3-[(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71460744
3-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71460748

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 68580000) is 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is O=C(O)c1ccc2c(c1)CN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is YSCMBQILOUBYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO4S/c18-17(19,20)14-3-5-15(6-4-14)26(24,25)21-8-7-11-1-2-12(16(22)23)9-13(11)10-21/h1-6,9H,7-8,10H2,(H,22,23).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 385.36 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 68580000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).