2-prop-2-enylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C13H15NO4S — CID 79673378

IUPAC2-prop-2-enylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESC=CCS(=O)(=O)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C13H15NO4S/c1-2-9-19(17,18)14-8-7-10-5-3-4-6-11(10)12(14)13(15)16/h2-6,12H,1,7-9H2,(H,15,16)
InChIKeyKMJMIGICOSTZDZ-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.19
Rot. Bonds4

About 2-prop-2-enylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-prop-2-enylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 79673378) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-prop-2-enylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-prop-2-enylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID79673378
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-prop-2-enylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESC=CCS(=O)(=O)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C13H15NO4S/c1-2-9-19(17,18)14-8-7-10-5-3-4-6-11(10)12(14)13(15)16/h2-6,12H,1,7-9H2,(H,15,16)
InChIKeyKMJMIGICOSTZDZ-UHFFFAOYSA-N
XLogP1.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-prop-2-enylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 79673378) is 2-prop-2-enylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-prop-2-enylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-prop-2-enylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is C=CCS(=O)(=O)N1CCc2ccccc2C1C(=O)O.
What is the InChIKey of 2-prop-2-enylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is KMJMIGICOSTZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-2-9-19(17,18)14-8-7-10-5-3-4-6-11(10)12(14)13(15)16/h2-6,12H,1,7-9H2,(H,15,16).
What are the key properties of 2-prop-2-enylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-prop-2-enylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 79673378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).