1,6-dihydroxy-5-propan-2-ylcyclohexa-2,4-diene-1-sulfonic acid

C9H14O5S — CID 88515897

IUPAC1,6-dihydroxy-5-propan-2-ylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC(C)C1=CC=CC(O)(S(=O)(=O)O)C1O
InChIInChI=1S/C9H14O5S/c1-6(2)7-4-3-5-9(11,8(7)10)15(12,13)14/h3-6,8,10-11H,1-2H3,(H,12,13,14)
InChIKeyPZFMCGQWPZSAJS-UHFFFAOYSA-N
MW234.27 g/mol
LogP0.08
Rot. Bonds2

About 1,6-dihydroxy-5-propan-2-ylcyclohexa-2,4-diene-1-sulfonic acid

1,6-dihydroxy-5-propan-2-ylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 88515897) has the molecular formula C9H14O5S and a molecular weight of 234.27 g/mol. Its IUPAC name is 1,6-dihydroxy-5-propan-2-ylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1,6-dihydroxy-5-propan-2-ylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID88515897
Molecular FormulaC9H14O5S
Molecular Weight234.27 g/mol
Exact Mass234.06
IUPAC Name1,6-dihydroxy-5-propan-2-ylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC(C)C1=CC=CC(O)(S(=O)(=O)O)C1O
InChIInChI=1S/C9H14O5S/c1-6(2)7-4-3-5-9(11,8(7)10)15(12,13)14/h3-6,8,10-11H,1-2H3,(H,12,13,14)
InChIKeyPZFMCGQWPZSAJS-UHFFFAOYSA-N
XLogP0.08
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1,6-dihydroxy-5-propan-2-ylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1,6-dihydroxy-5-propan-2-ylcyclohexa-2,4-diene-1-sulfonic acid (CID 88515897) is 1,6-dihydroxy-5-propan-2-ylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1,6-dihydroxy-5-propan-2-ylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1,6-dihydroxy-5-propan-2-ylcyclohexa-2,4-diene-1-sulfonic acid is CC(C)C1=CC=CC(O)(S(=O)(=O)O)C1O.
What is the InChIKey of 1,6-dihydroxy-5-propan-2-ylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is PZFMCGQWPZSAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5S/c1-6(2)7-4-3-5-9(11,8(7)10)15(12,13)14/h3-6,8,10-11H,1-2H3,(H,12,13,14).
What are the key properties of 1,6-dihydroxy-5-propan-2-ylcyclohexa-2,4-diene-1-sulfonic acid?
1,6-dihydroxy-5-propan-2-ylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 234.27 g/mol, XLogP of 0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dihydroxy-5-propan-2-ylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 88515897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).