1-quinolin-4-ylpropane-1-sulfonic acid

C12H13NO3S — CID 90989010

IUPAC1-quinolin-4-ylpropane-1-sulfonic acid
SMILESCCC(c1ccnc2ccccc12)S(=O)(=O)O
InChIInChI=1S/C12H13NO3S/c1-2-12(17(14,15)16)10-7-8-13-11-6-4-3-5-9(10)11/h3-8,12H,2H2,1H3,(H,14,15,16)
InChIKeySDDQNAUDSFXNPU-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.57
Rot. Bonds3

About 1-quinolin-4-ylpropane-1-sulfonic acid

1-quinolin-4-ylpropane-1-sulfonic acid (PubChem CID 90989010) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-quinolin-4-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1-quinolin-4-ylpropane-1-sulfonic acid
PubChem CID90989010
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name1-quinolin-4-ylpropane-1-sulfonic acid
SMILESCCC(c1ccnc2ccccc12)S(=O)(=O)O
InChIInChI=1S/C12H13NO3S/c1-2-12(17(14,15)16)10-7-8-13-11-6-4-3-5-9(10)11/h3-8,12H,2H2,1H3,(H,14,15,16)
InChIKeySDDQNAUDSFXNPU-UHFFFAOYSA-N
XLogP2.57
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-quinolin-4-ylpentan-2-one
CID 63196425
(1S)-1-quinolin-4-ylpropan-1-amine;hydrochloride
CID 171236618
CID 160608048
CID 160608048
2-quinolin-4-ylpropanoic acid
CID 127018626
3-methyl-1-quinolin-4-ylpentan-1-ol
CID 65149770
1-(1,2-benzoxazol-3-yl)propane-1-sulfonic acid
CID 167261210
2-quinolin-4-ylpropanal
CID 54154941
(1R,2R,4S)-2,5-dimethyl-4-propyl-1-quinolin-4-ylheptan-1-ol;ethane
CID 142241706
quinoline-4-sulfonic acid;hydrochloride
CID 174805598
1-quinolin-4-ylethanamine;dihydrochloride
CID 69169049
(3-methylsulfonyl-1-quinolin-4-ylpropyl)hydrazine
CID 114985018
3-amino-2-quinolin-4-ylpropan-1-ol
CID 63215939

Frequently Asked Questions

What is the IUPAC name of 1-quinolin-4-ylpropane-1-sulfonic acid?
The IUPAC name of 1-quinolin-4-ylpropane-1-sulfonic acid (CID 90989010) is 1-quinolin-4-ylpropane-1-sulfonic acid.
What is the SMILES notation for 1-quinolin-4-ylpropane-1-sulfonic acid?
The canonical SMILES for 1-quinolin-4-ylpropane-1-sulfonic acid is CCC(c1ccnc2ccccc12)S(=O)(=O)O.
What is the InChIKey of 1-quinolin-4-ylpropane-1-sulfonic acid?
The InChIKey is SDDQNAUDSFXNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-2-12(17(14,15)16)10-7-8-13-11-6-4-3-5-9(10)11/h3-8,12H,2H2,1H3,(H,14,15,16).
What are the key properties of 1-quinolin-4-ylpropane-1-sulfonic acid?
1-quinolin-4-ylpropane-1-sulfonic acid has a molecular weight of 251.31 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinolin-4-ylpropane-1-sulfonic acid is sourced from PubChem (CID 90989010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).