(1E,3Z)-2,3-dimethylcycloocta-1,3-diene-1-sulfonic acid

C10H16O3S — CID 139935925

IUPAC(1E,3Z)-2,3-dimethylcycloocta-1,3-diene-1-sulfonic acid
SMILESCC1=C/CCCC/C(S(=O)(=O)O)=C\1C
InChIInChI=1S/C10H16O3S/c1-8-6-4-3-5-7-10(9(8)2)14(11,12)13/h6H,3-5,7H2,1-2H3,(H,11,12,13)/b8-6-,10-9+
InChIKeyLQTWDBKGWXVWDI-JWJWWGMXSA-N
MW216.30 g/mol
LogP2.67
Rot. Bonds1

About (1E,3Z)-2,3-dimethylcycloocta-1,3-diene-1-sulfonic acid

(1E,3Z)-2,3-dimethylcycloocta-1,3-diene-1-sulfonic acid (PubChem CID 139935925) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is (1E,3Z)-2,3-dimethylcycloocta-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name(1E,3Z)-2,3-dimethylcycloocta-1,3-diene-1-sulfonic acid
PubChem CID139935925
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name(1E,3Z)-2,3-dimethylcycloocta-1,3-diene-1-sulfonic acid
SMILESCC1=C/CCCC/C(S(=O)(=O)O)=C\1C
InChIInChI=1S/C10H16O3S/c1-8-6-4-3-5-7-10(9(8)2)14(11,12)13/h6H,3-5,7H2,1-2H3,(H,11,12,13)/b8-6-,10-9+
InChIKeyLQTWDBKGWXVWDI-JWJWWGMXSA-N
XLogP2.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 52.67
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 (1E,3Z)-2,3-dimethylcycloocta-1,3-diene-1-sulfonic acid?
The IUPAC name of (1E,3Z)-2,3-dimethylcycloocta-1,3-diene-1-sulfonic acid (CID 139935925) is (1E,3Z)-2,3-dimethylcycloocta-1,3-diene-1-sulfonic acid.
What is the SMILES notation for (1E,3Z)-2,3-dimethylcycloocta-1,3-diene-1-sulfonic acid?
The canonical SMILES for (1E,3Z)-2,3-dimethylcycloocta-1,3-diene-1-sulfonic acid is CC1=C/CCCC/C(S(=O)(=O)O)=C\1C.
What is the InChIKey of (1E,3Z)-2,3-dimethylcycloocta-1,3-diene-1-sulfonic acid?
The InChIKey is LQTWDBKGWXVWDI-JWJWWGMXSA-N. The full InChI is InChI=1S/C10H16O3S/c1-8-6-4-3-5-7-10(9(8)2)14(11,12)13/h6H,3-5,7H2,1-2H3,(H,11,12,13)/b8-6-,10-9+.
What are the key properties of (1E,3Z)-2,3-dimethylcycloocta-1,3-diene-1-sulfonic acid?
(1E,3Z)-2,3-dimethylcycloocta-1,3-diene-1-sulfonic acid has a molecular weight of 216.30 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-2,3-dimethylcycloocta-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 139935925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).