4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid

C16H15NO4S — CID 863775

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C16H15NO4S/c18-16(19)13-5-7-15(8-6-13)22(20,21)17-10-9-12-3-1-2-4-14(12)11-17/h1-8H,9-11H2,(H,18,19)
InChIKeyQLWLSZNKQJSZJE-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.13
Rot. Bonds3

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid (PubChem CID 863775) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid
PubChem CID863775
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C16H15NO4S/c18-16(19)13-5-7-15(8-6-13)22(20,21)17-10-9-12-3-1-2-4-14(12)11-17/h1-8H,9-11H2,(H,18,19)
InChIKeyQLWLSZNKQJSZJE-UHFFFAOYSA-N
XLogP2.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid (CID 863775) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid?
The InChIKey is QLWLSZNKQJSZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c18-16(19)13-5-7-15(8-6-13)22(20,21)17-10-9-12-3-1-2-4-14(12)11-17/h1-8H,9-11H2,(H,18,19).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid?
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid has a molecular weight of 317.37 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid is sourced from PubChem (CID 863775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).