8-pyridin-3-yloctane-1-sulfonic acid

C13H21NO3S — CID 102468636

IUPAC8-pyridin-3-yloctane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCCCc1cccnc1
InChIInChI=1S/C13H21NO3S/c15-18(16,17)11-6-4-2-1-3-5-8-13-9-7-10-14-12-13/h7,9-10,12H,1-6,8,11H2,(H,15,16,17)
InChIKeyJGPPAEWWVONJDB-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.85
Rot. Bonds9

About 8-pyridin-3-yloctane-1-sulfonic acid

8-pyridin-3-yloctane-1-sulfonic acid (PubChem CID 102468636) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 8-pyridin-3-yloctane-1-sulfonic acid.

Molecular Properties

Compound Name8-pyridin-3-yloctane-1-sulfonic acid
PubChem CID102468636
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name8-pyridin-3-yloctane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCCCc1cccnc1
InChIInChI=1S/C13H21NO3S/c15-18(16,17)11-6-4-2-1-3-5-8-13-9-7-10-14-12-13/h7,9-10,12H,1-6,8,11H2,(H,15,16,17)
InChIKeyJGPPAEWWVONJDB-UHFFFAOYSA-N
XLogP2.85
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
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

CID 170845022
CID 170845022
10-phenyldecane-1-sulfonic acid
CID 58984189
4-pyridin-4-ylbutane-1-sulfonic acid
CID 139889717
8-pyridin-3-yloctan-1-ol
CID 11830623
N-(4-pyridin-3-ylbutyl)propane-1-sulfonamide
CID 110661317
N-methyl-14-pyridin-3-yltetradecan-1-amine
CID 11001217
ethane;4-pyridin-3-ylbutan-1-ol
CID 177219832
3-pyridin-4-ylpropane-1-sulfonic acid
CID 88691160
3-[4-(dimethylsulfamoylamino)butyl]pyridine
CID 110661318
3-(14-methylpentadecyl)pyridine
CID 19697272
(E)-12-pyridin-3-yldodec-3-en-1-ol
CID 11043541
N-(4-pyridin-3-ylbutyl)pyridine-3-carboxamide
CID 110661295

Frequently Asked Questions

What is the IUPAC name of 8-pyridin-3-yloctane-1-sulfonic acid?
The IUPAC name of 8-pyridin-3-yloctane-1-sulfonic acid (CID 102468636) is 8-pyridin-3-yloctane-1-sulfonic acid.
What is the SMILES notation for 8-pyridin-3-yloctane-1-sulfonic acid?
The canonical SMILES for 8-pyridin-3-yloctane-1-sulfonic acid is O=S(=O)(O)CCCCCCCCc1cccnc1.
What is the InChIKey of 8-pyridin-3-yloctane-1-sulfonic acid?
The InChIKey is JGPPAEWWVONJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c15-18(16,17)11-6-4-2-1-3-5-8-13-9-7-10-14-12-13/h7,9-10,12H,1-6,8,11H2,(H,15,16,17).
What are the key properties of 8-pyridin-3-yloctane-1-sulfonic acid?
8-pyridin-3-yloctane-1-sulfonic acid has a molecular weight of 271.38 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyridin-3-yloctane-1-sulfonic acid is sourced from PubChem (CID 102468636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).