2-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethylsulfonyl]acetic acid

C14H16F3NO4S — CID 167961274

IUPAC2-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethylsulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)CCN1CCc2cccc(C(F)(F)F)c2C1
InChIInChI=1S/C14H16F3NO4S/c15-14(16,17)12-3-1-2-10-4-5-18(8-11(10)12)6-7-23(21,22)9-13(19)20/h1-3H,4-9H2,(H,19,20)
InChIKeyDSFVUPRNTCNYRA-UHFFFAOYSA-N
MW351.35 g/mol
LogP1.56
Rot. Bonds5

About 2-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethylsulfonyl]acetic acid

2-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethylsulfonyl]acetic acid (PubChem CID 167961274) has the molecular formula C14H16F3NO4S and a molecular weight of 351.35 g/mol. Its IUPAC name is 2-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethylsulfonyl]acetic acid
PubChem CID167961274
Molecular FormulaC14H16F3NO4S
Molecular Weight351.35 g/mol
Exact Mass351.08
IUPAC Name2-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethylsulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)CCN1CCc2cccc(C(F)(F)F)c2C1
InChIInChI=1S/C14H16F3NO4S/c15-14(16,17)12-3-1-2-10-4-5-18(8-11(10)12)6-7-23(21,22)9-13(19)20/h1-3H,4-9H2,(H,19,20)
InChIKeyDSFVUPRNTCNYRA-UHFFFAOYSA-N
XLogP1.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-{2-[(Trifluoromethyl)sulfonyl]ethyl}-1,2,3,4-tetrahydroisoquinoline
CID 1632218
2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate
CID 4117124
3,4-dihydro-1H-isoquinoline-2-sulfonic acid;2,2,2-trifluoroacetic acid
CID 177706413
oxalic acid;2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate
CID 17390314
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]ethanone
CID 45891805
3-[2-[(1,1-Dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
CID 76909214
3-[5-[(1,1-Dioxo-1,4-thiazinan-4-yl)methyl]-2-fluorophenyl]prop-2-enoic acid
CID 76909215
3-[3-[(1,1-Dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79700313
2-[2-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylacetic acid
CID 120550149
2-[2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylacetic acid
CID 120691997
2-Methylsulfonyl-1-[1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]propan-1-one
CID 121525376
3-Methylsulfonyl-1-[1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]propan-1-one
CID 121536320

Frequently Asked Questions

What is the IUPAC name of 2-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethylsulfonyl]acetic acid?
The IUPAC name of 2-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethylsulfonyl]acetic acid (CID 167961274) is 2-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethylsulfonyl]acetic acid.
What is the SMILES notation for 2-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethylsulfonyl]acetic acid?
The canonical SMILES for 2-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethylsulfonyl]acetic acid is O=C(O)CS(=O)(=O)CCN1CCc2cccc(C(F)(F)F)c2C1.
What is the InChIKey of 2-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethylsulfonyl]acetic acid?
The InChIKey is DSFVUPRNTCNYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4S/c15-14(16,17)12-3-1-2-10-4-5-18(8-11(10)12)6-7-23(21,22)9-13(19)20/h1-3H,4-9H2,(H,19,20).
What are the key properties of 2-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethylsulfonyl]acetic acid?
2-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethylsulfonyl]acetic acid has a molecular weight of 351.35 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethylsulfonyl]acetic acid is sourced from PubChem (CID 167961274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).