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

C17H16FNO4S — CID 3861969

IUPAC2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16FNO4S/c18-13-5-7-14(8-6-13)24(22,23)19-10-9-12-3-1-2-4-15(12)16(19)11-17(20)21/h1-8,16H,9-11H2,(H,20,21)
InChIKeySGEANWQAVGXOKQ-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.59
Rot. Bonds4

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

2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 3861969) 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-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID3861969
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Name2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16FNO4S/c18-13-5-7-14(8-6-13)24(22,23)19-10-9-12-3-1-2-4-15(12)16(19)11-17(20)21/h1-8,16H,9-11H2,(H,20,21)
InChIKeySGEANWQAVGXOKQ-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
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-1-yl]acetic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 3861969) is 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is O=C(O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is SGEANWQAVGXOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4S/c18-13-5-7-14(8-6-13)24(22,23)19-10-9-12-3-1-2-4-15(12)16(19)11-17(20)21/h1-8,16H,9-11H2,(H,20,21).
What are the key properties of 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 349.38 g/mol, XLogP of 2.59, 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-1-yl]acetic acid is sourced from PubChem (CID 3861969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).