1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid

C11H13NO4S — CID 4962329

IUPAC1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H13NO4S/c1-17(15,16)12-6-2-3-8-7-9(11(13)14)4-5-10(8)12/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKeyNIVCCCWZONRAOW-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.10
Rot. Bonds2

About 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid

1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid (PubChem CID 4962329) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
PubChem CID4962329
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H13NO4S/c1-17(15,16)12-6-2-3-8-7-9(11(13)14)4-5-10(8)12/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKeyNIVCCCWZONRAOW-UHFFFAOYSA-N
XLogP1.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The IUPAC name of 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid (CID 4962329) is 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid.
What is the SMILES notation for 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The canonical SMILES for 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid is CS(=O)(=O)N1CCCc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The InChIKey is NIVCCCWZONRAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-17(15,16)12-6-2-3-8-7-9(11(13)14)4-5-10(8)12/h4-5,7H,2-3,6H2,1H3,(H,13,14).
What are the key properties of 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid has a molecular weight of 255.29 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid is sourced from PubChem (CID 4962329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).