3-methoxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid

C8H12O4S — CID 143666511

IUPAC3-methoxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid
SMILESCOC1=C(C)CCC(S(=O)(=O)O)=C1
InChIInChI=1S/C8H12O4S/c1-6-3-4-7(13(9,10)11)5-8(6)12-2/h5H,3-4H2,1-2H3,(H,9,10,11)
InChIKeyVSJHXMUDIRRKSL-UHFFFAOYSA-N
MW204.25 g/mol
LogP1.47
Rot. Bonds2

About 3-methoxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid

3-methoxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 143666511) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is 3-methoxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name3-methoxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid
PubChem CID143666511
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name3-methoxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid
SMILESCOC1=C(C)CCC(S(=O)(=O)O)=C1
InChIInChI=1S/C8H12O4S/c1-6-3-4-7(13(9,10)11)5-8(6)12-2/h5H,3-4H2,1-2H3,(H,9,10,11)
InChIKeyVSJHXMUDIRRKSL-UHFFFAOYSA-N
XLogP1.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
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 3-methoxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 3-methoxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid (CID 143666511) is 3-methoxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 3-methoxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 3-methoxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid is COC1=C(C)CCC(S(=O)(=O)O)=C1.
What is the InChIKey of 3-methoxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is VSJHXMUDIRRKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-6-3-4-7(13(9,10)11)5-8(6)12-2/h5H,3-4H2,1-2H3,(H,9,10,11).
What are the key properties of 3-methoxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid?
3-methoxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 204.25 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 143666511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).