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

C16H14FNO4S — CID 16779598

IUPAC2-(3-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C16H14FNO4S/c17-13-6-3-7-14(9-13)23(21,22)18-10-12-5-2-1-4-11(12)8-15(18)16(19)20/h1-7,9,15H,8,10H2,(H,19,20)
InChIKeyKFUBMMVGLUPUDS-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.03
Rot. Bonds3

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

2-(3-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 16779598) has the molecular formula C16H14FNO4S and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-(3-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID16779598
Molecular FormulaC16H14FNO4S
Molecular Weight335.36 g/mol
Exact Mass335.06
IUPAC Name2-(3-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C16H14FNO4S/c17-13-6-3-7-14(9-13)23(21,22)18-10-12-5-2-1-4-11(12)8-15(18)16(19)20/h1-7,9,15H,8,10H2,(H,19,20)
InChIKeyKFUBMMVGLUPUDS-UHFFFAOYSA-N
XLogP2.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(3-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 16779598) is 2-(3-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(3-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(3-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is KFUBMMVGLUPUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4S/c17-13-6-3-7-14(9-13)23(21,22)18-10-12-5-2-1-4-11(12)8-15(18)16(19)20/h1-7,9,15H,8,10H2,(H,19,20).
What are the key properties of 2-(3-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(3-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 16779598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).