5,5,6-trimethylcyclohex-3-ene-1,2-disulfonic acid

C9H16O6S2 — CID 174483302

IUPAC5,5,6-trimethylcyclohex-3-ene-1,2-disulfonic acid
SMILESCC1C(S(=O)(=O)O)C(S(=O)(=O)O)C=CC1(C)C
InChIInChI=1S/C9H16O6S2/c1-6-8(17(13,14)15)7(16(10,11)12)4-5-9(6,2)3/h4-8H,1-3H3,(H,10,11,12)(H,13,14,15)
InChIKeyHYGFVGUFADVYDD-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.73
Rot. Bonds2

About 5,5,6-trimethylcyclohex-3-ene-1,2-disulfonic acid

5,5,6-trimethylcyclohex-3-ene-1,2-disulfonic acid (PubChem CID 174483302) has the molecular formula C9H16O6S2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 5,5,6-trimethylcyclohex-3-ene-1,2-disulfonic acid.

Molecular Properties

Compound Name5,5,6-trimethylcyclohex-3-ene-1,2-disulfonic acid
PubChem CID174483302
Molecular FormulaC9H16O6S2
Molecular Weight284.36 g/mol
Exact Mass284.04
IUPAC Name5,5,6-trimethylcyclohex-3-ene-1,2-disulfonic acid
SMILESCC1C(S(=O)(=O)O)C(S(=O)(=O)O)C=CC1(C)C
InChIInChI=1S/C9H16O6S2/c1-6-8(17(13,14)15)7(16(10,11)12)4-5-9(6,2)3/h4-8H,1-3H3,(H,10,11,12)(H,13,14,15)
InChIKeyHYGFVGUFADVYDD-UHFFFAOYSA-N
XLogP0.73
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5,6-trimethylcyclohex-3-ene-1,2-disulfonic acid?
The IUPAC name of 5,5,6-trimethylcyclohex-3-ene-1,2-disulfonic acid (CID 174483302) is 5,5,6-trimethylcyclohex-3-ene-1,2-disulfonic acid.
What is the SMILES notation for 5,5,6-trimethylcyclohex-3-ene-1,2-disulfonic acid?
The canonical SMILES for 5,5,6-trimethylcyclohex-3-ene-1,2-disulfonic acid is CC1C(S(=O)(=O)O)C(S(=O)(=O)O)C=CC1(C)C.
What is the InChIKey of 5,5,6-trimethylcyclohex-3-ene-1,2-disulfonic acid?
The InChIKey is HYGFVGUFADVYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6S2/c1-6-8(17(13,14)15)7(16(10,11)12)4-5-9(6,2)3/h4-8H,1-3H3,(H,10,11,12)(H,13,14,15).
What are the key properties of 5,5,6-trimethylcyclohex-3-ene-1,2-disulfonic acid?
5,5,6-trimethylcyclohex-3-ene-1,2-disulfonic acid has a molecular weight of 284.36 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6-trimethylcyclohex-3-ene-1,2-disulfonic acid is sourced from PubChem (CID 174483302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).