2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid

C17H16FNO4S — CID 24863688

IUPAC2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)CN(S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C17H16FNO4S/c18-15-3-5-16(6-4-15)24(22,23)19-8-7-13-2-1-12(10-17(20)21)9-14(13)11-19/h1-6,9H,7-8,10-11H2,(H,20,21)
InChIKeyBZKIQMMZGJAZEL-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.20
Rot. Bonds4

About 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid

2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid (PubChem CID 24863688) has the molecular formula C17H16FNO4S and a molecular weight of 349.38 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid
PubChem CID24863688
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Name2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)CN(S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C17H16FNO4S/c18-15-3-5-16(6-4-15)24(22,23)19-8-7-13-2-1-12(10-17(20)21)9-14(13)11-19/h1-6,9H,7-8,10-11H2,(H,20,21)
InChIKeyBZKIQMMZGJAZEL-UHFFFAOYSA-N
XLogP2.20
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid (CID 24863688) is 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid is O=C(O)Cc1ccc2c(c1)CN(S(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid?
The InChIKey is BZKIQMMZGJAZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4S/c18-15-3-5-16(6-4-15)24(22,23)19-8-7-13-2-1-12(10-17(20)21)9-14(13)11-19/h1-6,9H,7-8,10-11H2,(H,20,21).
What are the key properties of 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid?
2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid has a molecular weight of 349.38 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid is sourced from PubChem (CID 24863688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).