[4-(1-benzofuran-2-yl)isoquinolin-6-yl] (S)-trifluoromethanesulfinate

C18H10F3NO3S — CID 122495177

IUPAC[4-(1-benzofuran-2-yl)isoquinolin-6-yl] (S)-trifluoromethanesulfinate
SMILESO=[S@@](Oc1ccc2cncc(-c3cc4ccccc4o3)c2c1)C(F)(F)F
InChIInChI=1S/C18H10F3NO3S/c19-18(20,21)26(23)25-13-6-5-12-9-22-10-15(14(12)8-13)17-7-11-3-1-2-4-16(11)24-17/h1-10H/t26-/m0/s1
InChIKeyWLRKLVNZXSTCKN-SANMLTNESA-N
MW377.34 g/mol
LogP5.21
Rot. Bonds3

About [4-(1-benzofuran-2-yl)isoquinolin-6-yl] (S)-trifluoromethanesulfinate

[4-(1-benzofuran-2-yl)isoquinolin-6-yl] (S)-trifluoromethanesulfinate (PubChem CID 122495177) has the molecular formula C18H10F3NO3S and a molecular weight of 377.34 g/mol. Its IUPAC name is [4-(1-benzofuran-2-yl)isoquinolin-6-yl] (S)-trifluoromethanesulfinate.

Molecular Properties

Compound Name[4-(1-benzofuran-2-yl)isoquinolin-6-yl] (S)-trifluoromethanesulfinate
PubChem CID122495177
Molecular FormulaC18H10F3NO3S
Molecular Weight377.34 g/mol
Exact Mass377.03
IUPAC Name[4-(1-benzofuran-2-yl)isoquinolin-6-yl] (S)-trifluoromethanesulfinate
SMILESO=[S@@](Oc1ccc2cncc(-c3cc4ccccc4o3)c2c1)C(F)(F)F
InChIInChI=1S/C18H10F3NO3S/c19-18(20,21)26(23)25-13-6-5-12-9-22-10-15(14(12)8-13)17-7-11-3-1-2-4-16(11)24-17/h1-10H/t26-/m0/s1
InChIKeyWLRKLVNZXSTCKN-SANMLTNESA-N
XLogP5.21
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.34
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]ethane-1,2-diamine
CID 122457476
4-(1-benzofuran-2-yl)-6-fluoroisoquinoline;4-(1-benzofuran-2-yl)-6-(pyridin-4-ylmethoxy)isoquinoline;pyridin-4-ylmethanamine
CID 162136739
4-(1-benzofuran-2-yl)-N-pyridin-4-ylisoquinolin-6-amine
CID 122457666
4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline
CID 122457812
tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate
CID 122495133
4-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1,4-diamine;[4-(1-benzofuran-2-yl)isoquinolin-6-yl] trifluoromethanesulfonate;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]amino]cyclohexyl]acetate
CID 161451912
[4-(1-benzofuran-2-yl)-7-methoxyisoquinolin-6-yl]methanol
CID 122457435
N-[5-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]amino]-2-pyridinyl]acetamide
CID 122457544
4-amino-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1-carboxamide
CID 122495279
4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methylamino]pyridin-3-ol
CID 122495273
N-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-1,8-naphthyridin-4-amine
CID 122457792
[1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid
CID 122457727

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzofuran-2-yl)isoquinolin-6-yl] (S)-trifluoromethanesulfinate?
The IUPAC name of [4-(1-benzofuran-2-yl)isoquinolin-6-yl] (S)-trifluoromethanesulfinate (CID 122495177) is [4-(1-benzofuran-2-yl)isoquinolin-6-yl] (S)-trifluoromethanesulfinate.
What is the SMILES notation for [4-(1-benzofuran-2-yl)isoquinolin-6-yl] (S)-trifluoromethanesulfinate?
The canonical SMILES for [4-(1-benzofuran-2-yl)isoquinolin-6-yl] (S)-trifluoromethanesulfinate is O=[S@@](Oc1ccc2cncc(-c3cc4ccccc4o3)c2c1)C(F)(F)F.
What is the InChIKey of [4-(1-benzofuran-2-yl)isoquinolin-6-yl] (S)-trifluoromethanesulfinate?
The InChIKey is WLRKLVNZXSTCKN-SANMLTNESA-N. The full InChI is InChI=1S/C18H10F3NO3S/c19-18(20,21)26(23)25-13-6-5-12-9-22-10-15(14(12)8-13)17-7-11-3-1-2-4-16(11)24-17/h1-10H/t26-/m0/s1.
What are the key properties of [4-(1-benzofuran-2-yl)isoquinolin-6-yl] (S)-trifluoromethanesulfinate?
[4-(1-benzofuran-2-yl)isoquinolin-6-yl] (S)-trifluoromethanesulfinate has a molecular weight of 377.34 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzofuran-2-yl)isoquinolin-6-yl] (S)-trifluoromethanesulfinate is sourced from PubChem (CID 122495177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).