hexane-1-sulfonate;pyridin-1-ium

C11H19NO3S — CID 122481615

IUPAChexane-1-sulfonate;pyridin-1-ium
SMILESCCCCCCS(=O)(=O)[O-].c1cc[nH+]cc1
InChIInChI=1S/C6H14O3S.C5H5N/c1-2-3-4-5-6-10(7,8)9;1-2-4-6-5-3-1/h2-6H2,1H3,(H,7,8,9);1-5H
InChIKeyIHOZGKMHOIVZNU-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.61
Rot. Bonds5

About hexane-1-sulfonate;pyridin-1-ium

hexane-1-sulfonate;pyridin-1-ium (PubChem CID 122481615) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is hexane-1-sulfonate;pyridin-1-ium.

Molecular Properties

Compound Namehexane-1-sulfonate;pyridin-1-ium
PubChem CID122481615
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Namehexane-1-sulfonate;pyridin-1-ium
SMILESCCCCCCS(=O)(=O)[O-].c1cc[nH+]cc1
InChIInChI=1S/C6H14O3S.C5H5N/c1-2-3-4-5-6-10(7,8)9;1-2-4-6-5-3-1/h2-6H2,1H3,(H,7,8,9);1-5H
InChIKeyIHOZGKMHOIVZNU-UHFFFAOYSA-N
XLogP1.61
TPSA71.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decane-1-sulfonate;pyridin-1-ium
CID 122481242
sodium;benzene;dodecane-1-sulfonate
CID 87709853
CID 172823664
CID 172823664
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
8-fluorooctane-1-sulfonate;pyridin-1-ium
CID 122481072
aluminum tris(octadecane-1-sulfonate)
CID 158491370
tris(heptane-1-sulfonate);lanthanum(3+)
CID 163364171
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741

Frequently Asked Questions

What is the IUPAC name of hexane-1-sulfonate;pyridin-1-ium?
The IUPAC name of hexane-1-sulfonate;pyridin-1-ium (CID 122481615) is hexane-1-sulfonate;pyridin-1-ium.
What is the SMILES notation for hexane-1-sulfonate;pyridin-1-ium?
The canonical SMILES for hexane-1-sulfonate;pyridin-1-ium is CCCCCCS(=O)(=O)[O-].c1cc[nH+]cc1.
What is the InChIKey of hexane-1-sulfonate;pyridin-1-ium?
The InChIKey is IHOZGKMHOIVZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S.C5H5N/c1-2-3-4-5-6-10(7,8)9;1-2-4-6-5-3-1/h2-6H2,1H3,(H,7,8,9);1-5H.
What are the key properties of hexane-1-sulfonate;pyridin-1-ium?
hexane-1-sulfonate;pyridin-1-ium has a molecular weight of 245.34 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1-sulfonate;pyridin-1-ium is sourced from PubChem (CID 122481615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).