6-hydroxy-1,2,5-trimethylcyclohexa-2,4-diene-1-sulfonic acid

C9H14O4S — CID 88626743

IUPAC6-hydroxy-1,2,5-trimethylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=CC=C(C)C(C)(S(=O)(=O)O)C1O
InChIInChI=1S/C9H14O4S/c1-6-4-5-7(2)9(3,8(6)10)14(11,12)13/h4-5,8,10H,1-3H3,(H,11,12,13)
InChIKeyRBJSJJYDLFGVMX-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.90
Rot. Bonds1

About 6-hydroxy-1,2,5-trimethylcyclohexa-2,4-diene-1-sulfonic acid

6-hydroxy-1,2,5-trimethylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 88626743) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 6-hydroxy-1,2,5-trimethylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name6-hydroxy-1,2,5-trimethylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID88626743
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name6-hydroxy-1,2,5-trimethylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=CC=C(C)C(C)(S(=O)(=O)O)C1O
InChIInChI=1S/C9H14O4S/c1-6-4-5-7(2)9(3,8(6)10)14(11,12)13/h4-5,8,10H,1-3H3,(H,11,12,13)
InChIKeyRBJSJJYDLFGVMX-UHFFFAOYSA-N
XLogP0.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hydroxy-1,2,5-trimethylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 6-hydroxy-1,2,5-trimethylcyclohexa-2,4-diene-1-sulfonic acid (CID 88626743) is 6-hydroxy-1,2,5-trimethylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 6-hydroxy-1,2,5-trimethylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 6-hydroxy-1,2,5-trimethylcyclohexa-2,4-diene-1-sulfonic acid is CC1=CC=C(C)C(C)(S(=O)(=O)O)C1O.
What is the InChIKey of 6-hydroxy-1,2,5-trimethylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is RBJSJJYDLFGVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-6-4-5-7(2)9(3,8(6)10)14(11,12)13/h4-5,8,10H,1-3H3,(H,11,12,13).
What are the key properties of 6-hydroxy-1,2,5-trimethylcyclohexa-2,4-diene-1-sulfonic acid?
6-hydroxy-1,2,5-trimethylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 218.27 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,2,5-trimethylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 88626743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).