6-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C16H13F2NO4S — CID 167476246

IUPAC6-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESO=C(O)c1cc2c(cc1F)CCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C16H13F2NO4S/c17-12-1-3-13(4-2-12)24(22,23)19-6-5-10-8-15(18)14(16(20)21)7-11(10)9-19/h1-4,7-8H,5-6,9H2,(H,20,21)
InChIKeyKOGFNBLQEGOAAS-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.41
Rot. Bonds3

About 6-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

6-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 167476246) has the molecular formula C16H13F2NO4S and a molecular weight of 353.35 g/mol. Its IUPAC name is 6-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID167476246
Molecular FormulaC16H13F2NO4S
Molecular Weight353.35 g/mol
Exact Mass353.05
IUPAC Name6-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESO=C(O)c1cc2c(cc1F)CCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C16H13F2NO4S/c17-12-1-3-13(4-2-12)24(22,23)19-6-5-10-8-15(18)14(16(20)21)7-11(10)9-19/h1-4,7-8H,5-6,9H2,(H,20,21)
InChIKeyKOGFNBLQEGOAAS-UHFFFAOYSA-N
XLogP2.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 6-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 167476246) is 6-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 6-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 6-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is O=C(O)c1cc2c(cc1F)CCN(S(=O)(=O)c1ccc(F)cc1)C2.
What is the InChIKey of 6-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is KOGFNBLQEGOAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO4S/c17-12-1-3-13(4-2-12)24(22,23)19-6-5-10-8-15(18)14(16(20)21)7-11(10)9-19/h1-4,7-8H,5-6,9H2,(H,20,21).
What are the key properties of 6-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
6-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 353.35 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 167476246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).