4-cinnolin-2-ium-2-ylbutane-2-sulfonate

C12H14N2O3S — CID 151644958

IUPAC4-cinnolin-2-ium-2-ylbutane-2-sulfonate
SMILESCC(CC[n+]1ccc2ccccc2n1)S(=O)(=O)[O-]
InChIInChI=1S/C12H14N2O3S/c1-10(18(15,16)17)6-8-14-9-7-11-4-2-3-5-12(11)13-14/h2-5,7,9-10H,6,8H2,1H3
InChIKeyQTHXAUYPIXCSBZ-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.85
Rot. Bonds4

About 4-cinnolin-2-ium-2-ylbutane-2-sulfonate

4-cinnolin-2-ium-2-ylbutane-2-sulfonate (PubChem CID 151644958) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-cinnolin-2-ium-2-ylbutane-2-sulfonate.

Molecular Properties

Compound Name4-cinnolin-2-ium-2-ylbutane-2-sulfonate
PubChem CID151644958
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name4-cinnolin-2-ium-2-ylbutane-2-sulfonate
SMILESCC(CC[n+]1ccc2ccccc2n1)S(=O)(=O)[O-]
InChIInChI=1S/C12H14N2O3S/c1-10(18(15,16)17)6-8-14-9-7-11-4-2-3-5-12(11)13-14/h2-5,7,9-10H,6,8H2,1H3
InChIKeyQTHXAUYPIXCSBZ-UHFFFAOYSA-N
XLogP0.85
TPSA73.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-carboxy-3-cinnolin-2-ium-2-ylpropyl]azanium
CID 162778783
cinnolin-2-ium-2-ylmethyl hydrogen sulfate
CID 149401801
2-cinnolin-2-ium-2-yl-N-methylsulfonylacetamide bromide
CID 156780707
2-(3-diethoxyphosphorylpropyl)cinnolin-2-ium
CID 175163505
benzyl 4-cinnolin-2-ium-2-yl-2-(phenylmethoxycarbonylamino)butanoate iodide
CID 175154509
2-[8-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate
CID 153194108
1-(quinolin-2-ylmethylsulfonyl)propan-2-amine
CID 81189101
2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)cinnolin-2-ium
CID 162778773
(2S)-6-phenylhexane-2-sulfonate
CID 86738785
2-(methylsulfonylmethyl)quinoline
CID 14901365
4-methyl-1-quinolin-2-ylpentan-2-amine
CID 43118767
N-propan-2-yl-N-(quinolin-2-ylmethyl)propan-2-amine
CID 20687195

Frequently Asked Questions

What is the IUPAC name of 4-cinnolin-2-ium-2-ylbutane-2-sulfonate?
The IUPAC name of 4-cinnolin-2-ium-2-ylbutane-2-sulfonate (CID 151644958) is 4-cinnolin-2-ium-2-ylbutane-2-sulfonate.
What is the SMILES notation for 4-cinnolin-2-ium-2-ylbutane-2-sulfonate?
The canonical SMILES for 4-cinnolin-2-ium-2-ylbutane-2-sulfonate is CC(CC[n+]1ccc2ccccc2n1)S(=O)(=O)[O-].
What is the InChIKey of 4-cinnolin-2-ium-2-ylbutane-2-sulfonate?
The InChIKey is QTHXAUYPIXCSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-10(18(15,16)17)6-8-14-9-7-11-4-2-3-5-12(11)13-14/h2-5,7,9-10H,6,8H2,1H3.
What are the key properties of 4-cinnolin-2-ium-2-ylbutane-2-sulfonate?
4-cinnolin-2-ium-2-ylbutane-2-sulfonate has a molecular weight of 266.32 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cinnolin-2-ium-2-ylbutane-2-sulfonate is sourced from PubChem (CID 151644958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).