2-(cyclooctatetraenyl)ethanesulfonic acid

C10H12O3S — CID 91220303

IUPAC2-(cyclooctatetraenyl)ethanesulfonic acid
SMILESO=S(=O)(O)CCC1=CC=CC=CC=C1
InChIInChI=1S/C10H12O3S/c11-14(12,13)9-8-10-6-4-2-1-3-5-7-10/h1-7H,8-9H2,(H,11,12,13)
InChIKeyCMVHYZPMVOUUPZ-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.87
Rot. Bonds3

About 2-(cyclooctatetraenyl)ethanesulfonic acid

2-(cyclooctatetraenyl)ethanesulfonic acid (PubChem CID 91220303) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-(cyclooctatetraenyl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(cyclooctatetraenyl)ethanesulfonic acid
PubChem CID91220303
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name2-(cyclooctatetraenyl)ethanesulfonic acid
SMILESO=S(=O)(O)CCC1=CC=CC=CC=C1
InChIInChI=1S/C10H12O3S/c11-14(12,13)9-8-10-6-4-2-1-3-5-7-10/h1-7H,8-9H2,(H,11,12,13)
InChIKeyCMVHYZPMVOUUPZ-UHFFFAOYSA-N
XLogP1.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclooctatetraenyl)ethanesulfonic acid?
The IUPAC name of 2-(cyclooctatetraenyl)ethanesulfonic acid (CID 91220303) is 2-(cyclooctatetraenyl)ethanesulfonic acid.
What is the SMILES notation for 2-(cyclooctatetraenyl)ethanesulfonic acid?
The canonical SMILES for 2-(cyclooctatetraenyl)ethanesulfonic acid is O=S(=O)(O)CCC1=CC=CC=CC=C1.
What is the InChIKey of 2-(cyclooctatetraenyl)ethanesulfonic acid?
The InChIKey is CMVHYZPMVOUUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c11-14(12,13)9-8-10-6-4-2-1-3-5-7-10/h1-7H,8-9H2,(H,11,12,13).
What are the key properties of 2-(cyclooctatetraenyl)ethanesulfonic acid?
2-(cyclooctatetraenyl)ethanesulfonic acid has a molecular weight of 212.27 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclooctatetraenyl)ethanesulfonic acid is sourced from PubChem (CID 91220303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).