3-methylcyclohexa-1,3-diene-1-sulfonic acid

C7H10O3S — CID 19895797

IUPAC3-methylcyclohexa-1,3-diene-1-sulfonic acid
SMILESCC1=CCCC(S(=O)(=O)O)=C1
InChIInChI=1S/C7H10O3S/c1-6-3-2-4-7(5-6)11(8,9)10/h3,5H,2,4H2,1H3,(H,8,9,10)
InChIKeyRJOYLDBUJXOHSK-UHFFFAOYSA-N
MW174.22 g/mol
LogP1.50
Rot. Bonds1

About 3-methylcyclohexa-1,3-diene-1-sulfonic acid

3-methylcyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 19895797) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is 3-methylcyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name3-methylcyclohexa-1,3-diene-1-sulfonic acid
PubChem CID19895797
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC Name3-methylcyclohexa-1,3-diene-1-sulfonic acid
SMILESCC1=CCCC(S(=O)(=O)O)=C1
InChIInChI=1S/C7H10O3S/c1-6-3-2-4-7(5-6)11(8,9)10/h3,5H,2,4H2,1H3,(H,8,9,10)
InChIKeyRJOYLDBUJXOHSK-UHFFFAOYSA-N
XLogP1.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 51.50
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 3-methylcyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 3-methylcyclohexa-1,3-diene-1-sulfonic acid (CID 19895797) is 3-methylcyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 3-methylcyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 3-methylcyclohexa-1,3-diene-1-sulfonic acid is CC1=CCCC(S(=O)(=O)O)=C1.
What is the InChIKey of 3-methylcyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is RJOYLDBUJXOHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S/c1-6-3-2-4-7(5-6)11(8,9)10/h3,5H,2,4H2,1H3,(H,8,9,10).
What are the key properties of 3-methylcyclohexa-1,3-diene-1-sulfonic acid?
3-methylcyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 174.22 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 19895797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).