2-methoxy-5-methylidenecyclohexa-1,3-diene-1-sulfonic acid

C8H10O4S — CID 163673772

IUPAC2-methoxy-5-methylidenecyclohexa-1,3-diene-1-sulfonic acid
SMILESC=C1C=CC(OC)=C(S(=O)(=O)O)C1
InChIInChI=1S/C8H10O4S/c1-6-3-4-7(12-2)8(5-6)13(9,10)11/h3-4H,1,5H2,2H3,(H,9,10,11)
InChIKeyJEVTVOPBWZKHMN-UHFFFAOYSA-N
MW202.23 g/mol
LogP1.25
Rot. Bonds2

About 2-methoxy-5-methylidenecyclohexa-1,3-diene-1-sulfonic acid

2-methoxy-5-methylidenecyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 163673772) has the molecular formula C8H10O4S and a molecular weight of 202.23 g/mol. Its IUPAC name is 2-methoxy-5-methylidenecyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name2-methoxy-5-methylidenecyclohexa-1,3-diene-1-sulfonic acid
PubChem CID163673772
Molecular FormulaC8H10O4S
Molecular Weight202.23 g/mol
Exact Mass202.03
IUPAC Name2-methoxy-5-methylidenecyclohexa-1,3-diene-1-sulfonic acid
SMILESC=C1C=CC(OC)=C(S(=O)(=O)O)C1
InChIInChI=1S/C8H10O4S/c1-6-3-4-7(12-2)8(5-6)13(9,10)11/h3-4H,1,5H2,2H3,(H,9,10,11)
InChIKeyJEVTVOPBWZKHMN-UHFFFAOYSA-N
XLogP1.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 51.25
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 2-methoxy-5-methylidenecyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 2-methoxy-5-methylidenecyclohexa-1,3-diene-1-sulfonic acid (CID 163673772) is 2-methoxy-5-methylidenecyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 2-methoxy-5-methylidenecyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 2-methoxy-5-methylidenecyclohexa-1,3-diene-1-sulfonic acid is C=C1C=CC(OC)=C(S(=O)(=O)O)C1.
What is the InChIKey of 2-methoxy-5-methylidenecyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is JEVTVOPBWZKHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S/c1-6-3-4-7(12-2)8(5-6)13(9,10)11/h3-4H,1,5H2,2H3,(H,9,10,11).
What are the key properties of 2-methoxy-5-methylidenecyclohexa-1,3-diene-1-sulfonic acid?
2-methoxy-5-methylidenecyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 202.23 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-methylidenecyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 163673772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).