6-ethyl-2,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid

C10H16O3S — CID 175274217

IUPAC6-ethyl-2,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCCC1(C)C=CC=C(C)C1S(=O)(=O)O
InChIInChI=1S/C10H16O3S/c1-4-10(3)7-5-6-8(2)9(10)14(11,12)13/h5-7,9H,4H2,1-3H3,(H,11,12,13)
InChIKeyTVPORGCBFUNHDD-UHFFFAOYSA-N
MW216.30 g/mol
LogP2.18
Rot. Bonds2

About 6-ethyl-2,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid

6-ethyl-2,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 175274217) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is 6-ethyl-2,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name6-ethyl-2,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID175274217
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name6-ethyl-2,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCCC1(C)C=CC=C(C)C1S(=O)(=O)O
InChIInChI=1S/C10H16O3S/c1-4-10(3)7-5-6-8(2)9(10)14(11,12)13/h5-7,9H,4H2,1-3H3,(H,11,12,13)
InChIKeyTVPORGCBFUNHDD-UHFFFAOYSA-N
XLogP2.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 52.18
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 6-ethyl-2,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 6-ethyl-2,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid (CID 175274217) is 6-ethyl-2,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 6-ethyl-2,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 6-ethyl-2,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid is CCC1(C)C=CC=C(C)C1S(=O)(=O)O.
What is the InChIKey of 6-ethyl-2,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is TVPORGCBFUNHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-4-10(3)7-5-6-8(2)9(10)14(11,12)13/h5-7,9H,4H2,1-3H3,(H,11,12,13).
What are the key properties of 6-ethyl-2,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
6-ethyl-2,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 216.30 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 175274217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).