octyl pyridine-2-sulfonate

C13H21NO3S — CID 14266027

IUPACoctyl pyridine-2-sulfonate
SMILESCCCCCCCCOS(=O)(=O)c1ccccn1
InChIInChI=1S/C13H21NO3S/c1-2-3-4-5-6-9-12-17-18(15,16)13-10-7-8-11-14-13/h7-8,10-11H,2-6,9,12H2,1H3
InChIKeyXSFBNKAKUWZVSM-UHFFFAOYSA-N
MW271.38 g/mol
LogP3.15
Rot. Bonds9

About octyl pyridine-2-sulfonate

octyl pyridine-2-sulfonate (PubChem CID 14266027) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is octyl pyridine-2-sulfonate.

Molecular Properties

Compound Nameoctyl pyridine-2-sulfonate
PubChem CID14266027
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Nameoctyl pyridine-2-sulfonate
SMILESCCCCCCCCOS(=O)(=O)c1ccccn1
InChIInChI=1S/C13H21NO3S/c1-2-3-4-5-6-9-12-17-18(15,16)13-10-7-8-11-14-13/h7-8,10-11H,2-6,9,12H2,1H3
InChIKeyXSFBNKAKUWZVSM-UHFFFAOYSA-N
XLogP3.15
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
tributylstannyl pyridine-2-sulfonate
CID 163304135
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
azane;tetradecyl benzenesulfonate
CID 87099151
CID 162312905
CID 162312905
alumane;dodecyl benzenesulfonate
CID 173065737
azane;dodecyl benzenesulfonate
CID 172704339
azane;octyl benzenesulfonate
CID 166707039

Frequently Asked Questions

What is the IUPAC name of octyl pyridine-2-sulfonate?
The IUPAC name of octyl pyridine-2-sulfonate (CID 14266027) is octyl pyridine-2-sulfonate.
What is the SMILES notation for octyl pyridine-2-sulfonate?
The canonical SMILES for octyl pyridine-2-sulfonate is CCCCCCCCOS(=O)(=O)c1ccccn1.
What is the InChIKey of octyl pyridine-2-sulfonate?
The InChIKey is XSFBNKAKUWZVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-2-3-4-5-6-9-12-17-18(15,16)13-10-7-8-11-14-13/h7-8,10-11H,2-6,9,12H2,1H3.
What are the key properties of octyl pyridine-2-sulfonate?
octyl pyridine-2-sulfonate has a molecular weight of 271.38 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl pyridine-2-sulfonate is sourced from PubChem (CID 14266027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).