8-thiophen-3-yloctane-1-sulfonic acid

C12H20O3S2 — CID 87451833

IUPAC8-thiophen-3-yloctane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCCCc1ccsc1
InChIInChI=1S/C12H20O3S2/c13-17(14,15)10-6-4-2-1-3-5-7-12-8-9-16-11-12/h8-9,11H,1-7,10H2,(H,13,14,15)
InChIKeyBDXVWMTWCMCELW-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.52
Rot. Bonds9

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

8-thiophen-3-yloctane-1-sulfonic acid (PubChem CID 87451833) has the molecular formula C12H20O3S2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 8-thiophen-3-yloctane-1-sulfonic acid.

Molecular Properties

Compound Name8-thiophen-3-yloctane-1-sulfonic acid
PubChem CID87451833
Molecular FormulaC12H20O3S2
Molecular Weight276.42 g/mol
Exact Mass276.09
IUPAC Name8-thiophen-3-yloctane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCCCc1ccsc1
InChIInChI=1S/C12H20O3S2/c13-17(14,15)10-6-4-2-1-3-5-7-12-8-9-16-11-12/h8-9,11H,1-7,10H2,(H,13,14,15)
InChIKeyBDXVWMTWCMCELW-UHFFFAOYSA-N
XLogP3.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.52
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

12-thiophen-3-yldodecan-1-ol
CID 67533520
6-thiophen-3-ylhexanoic acid
CID 24722734
4-thiophen-3-ylbutan-1-ol
CID 54222621
6-thiophen-3-yloxyhexane-1-sulfonic acid
CID 87451736
3-heptylthiophene;3-hexylthiophene
CID 159152668
3-(6-bromohexyl)thiophene
CID 11447992
12-thiophen-3-yldodecane-1-thiol
CID 71363861
5-thiophen-3-ylpentanamide
CID 11171370
4-(4-aminophenyl)butane-1-sulfonic acid
CID 87801899
5-thiophen-3-ylpentanal
CID 15807672
3-heptylthiophene;oxaldehyde
CID 175169306
3-hexadec-15-enylthiophene
CID 139794200

Frequently Asked Questions

What is the IUPAC name of 8-thiophen-3-yloctane-1-sulfonic acid?
The IUPAC name of 8-thiophen-3-yloctane-1-sulfonic acid (CID 87451833) is 8-thiophen-3-yloctane-1-sulfonic acid.
What is the SMILES notation for 8-thiophen-3-yloctane-1-sulfonic acid?
The canonical SMILES for 8-thiophen-3-yloctane-1-sulfonic acid is O=S(=O)(O)CCCCCCCCc1ccsc1.
What is the InChIKey of 8-thiophen-3-yloctane-1-sulfonic acid?
The InChIKey is BDXVWMTWCMCELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S2/c13-17(14,15)10-6-4-2-1-3-5-7-12-8-9-16-11-12/h8-9,11H,1-7,10H2,(H,13,14,15).
What are the key properties of 8-thiophen-3-yloctane-1-sulfonic acid?
8-thiophen-3-yloctane-1-sulfonic acid has a molecular weight of 276.42 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-thiophen-3-yloctane-1-sulfonic acid is sourced from PubChem (CID 87451833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).