1,2,3,4-tetrahydroquinoline-7-sulfonic acid;hydrate

C9H13NO4S — CID 71328506

IUPAC1,2,3,4-tetrahydroquinoline-7-sulfonic acid;hydrate
SMILESO.O=S(=O)(O)c1ccc2c(c1)NCCC2
InChIInChI=1S/C9H11NO3S.H2O/c11-14(12,13)8-4-3-7-2-1-5-10-9(7)6-8;/h3-4,6,10H,1-2,5H2,(H,11,12,13);1H2
InChIKeyRQXIKHBNUVPPQL-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.47
Rot. Bonds1

About 1,2,3,4-tetrahydroquinoline-7-sulfonic acid;hydrate

1,2,3,4-tetrahydroquinoline-7-sulfonic acid;hydrate (PubChem CID 71328506) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroquinoline-7-sulfonic acid;hydrate.

Molecular Properties

Compound Name1,2,3,4-tetrahydroquinoline-7-sulfonic acid;hydrate
PubChem CID71328506
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name1,2,3,4-tetrahydroquinoline-7-sulfonic acid;hydrate
SMILESO.O=S(=O)(O)c1ccc2c(c1)NCCC2
InChIInChI=1S/C9H11NO3S.H2O/c11-14(12,13)8-4-3-7-2-1-5-10-9(7)6-8;/h3-4,6,10H,1-2,5H2,(H,11,12,13);1H2
InChIKeyRQXIKHBNUVPPQL-UHFFFAOYSA-N
XLogP0.47
TPSA97.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-(1,2,3,4-tetrahydroquinolin-7-ylsulfonyl)piperidin-4-ol
CID 81108203
7-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-1,2,3,4-tetrahydroquinoline
CID 79181143
N-(1-methylcyclopropyl)-1,2,3,4-tetrahydroquinoline-7-sulfonamide
CID 113485635
2-[1-(1,2,3,4-tetrahydroquinolin-7-ylsulfonyl)pyrrolidin-3-yl]ethanol
CID 114798323
1-[1-(1,2,3,4-tetrahydroquinolin-7-ylsulfonyl)pyrrolidin-3-yl]ethanol
CID 115965542
N-(5-hydroxypentyl)-N-methyl-1,2,3,4-tetrahydroquinoline-7-sulfonamide
CID 107200809
N-(6-oxo-1H-pyridazin-3-yl)-1,2,3,4-tetrahydroquinoline-7-sulfonamide
CID 116787348
N-[2-(2-methylprop-2-enoxy)ethyl]-1,2,3,4-tetrahydroquinoline-7-sulfonamide
CID 114468987
N,N-dimethyl-2,3-dihydro-1H-indole-6-sulfonamide
CID 10376417
N-(2-ethoxy-2-methylpropyl)-1,2,3,4-tetrahydroquinoline-7-sulfonamide
CID 114943139
2-hydroxy-5-(1,2,3,4-tetrahydroquinolin-7-ylsulfamoyl)benzamide
CID 130406117
ethane;7-methyl-1,2,3,4-tetrahydroquinoline
CID 142224426

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydroquinoline-7-sulfonic acid;hydrate?
The IUPAC name of 1,2,3,4-tetrahydroquinoline-7-sulfonic acid;hydrate (CID 71328506) is 1,2,3,4-tetrahydroquinoline-7-sulfonic acid;hydrate.
What is the SMILES notation for 1,2,3,4-tetrahydroquinoline-7-sulfonic acid;hydrate?
The canonical SMILES for 1,2,3,4-tetrahydroquinoline-7-sulfonic acid;hydrate is O.O=S(=O)(O)c1ccc2c(c1)NCCC2.
What is the InChIKey of 1,2,3,4-tetrahydroquinoline-7-sulfonic acid;hydrate?
The InChIKey is RQXIKHBNUVPPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S.H2O/c11-14(12,13)8-4-3-7-2-1-5-10-9(7)6-8;/h3-4,6,10H,1-2,5H2,(H,11,12,13);1H2.
What are the key properties of 1,2,3,4-tetrahydroquinoline-7-sulfonic acid;hydrate?
1,2,3,4-tetrahydroquinoline-7-sulfonic acid;hydrate has a molecular weight of 231.27 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydroquinoline-7-sulfonic acid;hydrate is sourced from PubChem (CID 71328506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).