1-sulfino-3,4-dihydro-2H-quinoline-3-carboxylic acid

C10H11NO4S — CID 126480773

IUPAC1-sulfino-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N(S(=O)O)C1
InChIInChI=1S/C10H11NO4S/c12-10(13)8-5-7-3-1-2-4-9(7)11(6-8)16(14)15/h1-4,8H,5-6H2,(H,12,13)(H,14,15)
InChIKeyZZCIPHIOVGAOQL-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.89
Rot. Bonds2

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

1-sulfino-3,4-dihydro-2H-quinoline-3-carboxylic acid (PubChem CID 126480773) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 1-sulfino-3,4-dihydro-2H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-sulfino-3,4-dihydro-2H-quinoline-3-carboxylic acid
PubChem CID126480773
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name1-sulfino-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N(S(=O)O)C1
InChIInChI=1S/C10H11NO4S/c12-10(13)8-5-7-3-1-2-4-9(7)11(6-8)16(14)15/h1-4,8H,5-6H2,(H,12,13)(H,14,15)
InChIKeyZZCIPHIOVGAOQL-UHFFFAOYSA-N
XLogP0.89
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

disodium;2,3-dihydro-1H-indene-2-carboxylic acid;hydride
CID 173251406
2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole-2-carboxylic acid
CID 105455172
1-(benzenesulfonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 126480885
ethane;(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 159380558
1-(cyclopropylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902942
1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903040
2-(3-carbamoyl-3,4-dihydro-2H-quinolin-1-yl)acetic acid
CID 119958653
1-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903130
1-butanoyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902190
1-(2-hydroxypropyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902910
1-(piperidine-4-carbonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106901905
1-(1,1-dioxothiolan-3-yl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903025

Frequently Asked Questions

What is the IUPAC name of 1-sulfino-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The IUPAC name of 1-sulfino-3,4-dihydro-2H-quinoline-3-carboxylic acid (CID 126480773) is 1-sulfino-3,4-dihydro-2H-quinoline-3-carboxylic acid.
What is the SMILES notation for 1-sulfino-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The canonical SMILES for 1-sulfino-3,4-dihydro-2H-quinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2N(S(=O)O)C1.
What is the InChIKey of 1-sulfino-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The InChIKey is ZZCIPHIOVGAOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c12-10(13)8-5-7-3-1-2-4-9(7)11(6-8)16(14)15/h1-4,8H,5-6H2,(H,12,13)(H,14,15).
What are the key properties of 1-sulfino-3,4-dihydro-2H-quinoline-3-carboxylic acid?
1-sulfino-3,4-dihydro-2H-quinoline-3-carboxylic acid has a molecular weight of 241.27 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfino-3,4-dihydro-2H-quinoline-3-carboxylic acid is sourced from PubChem (CID 126480773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).