1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;ethyl methanesulfonate

C11H20O6S2 — CID 175982983

IUPAC1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;ethyl methanesulfonate
SMILESCC1=CCC(C)(S(=O)(=O)O)C=C1.CCOS(C)(=O)=O
InChIInChI=1S/C8H12O3S.C3H8O3S/c1-7-3-5-8(2,6-4-7)12(9,10)11;1-3-6-7(2,4)5/h3-5H,6H2,1-2H3,(H,9,10,11);3H2,1-2H3
InChIKeyMCQSGGLFDXZELM-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.52
Rot. Bonds3

About 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;ethyl methanesulfonate

1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;ethyl methanesulfonate (PubChem CID 175982983) has the molecular formula C11H20O6S2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;ethyl methanesulfonate.

Molecular Properties

Compound Name1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;ethyl methanesulfonate
PubChem CID175982983
Molecular FormulaC11H20O6S2
Molecular Weight312.41 g/mol
Exact Mass312.07
IUPAC Name1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;ethyl methanesulfonate
SMILESCC1=CCC(C)(S(=O)(=O)O)C=C1.CCOS(C)(=O)=O
InChIInChI=1S/C8H12O3S.C3H8O3S/c1-7-3-5-8(2,6-4-7)12(9,10)11;1-3-6-7(2,4)5/h3-5H,6H2,1-2H3,(H,9,10,11);3H2,1-2H3
InChIKeyMCQSGGLFDXZELM-UHFFFAOYSA-N
XLogP1.52
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;ethyl methanesulfonate?
The IUPAC name of 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;ethyl methanesulfonate (CID 175982983) is 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;ethyl methanesulfonate.
What is the SMILES notation for 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;ethyl methanesulfonate?
The canonical SMILES for 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;ethyl methanesulfonate is CC1=CCC(C)(S(=O)(=O)O)C=C1.CCOS(C)(=O)=O.
What is the InChIKey of 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;ethyl methanesulfonate?
The InChIKey is MCQSGGLFDXZELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S.C3H8O3S/c1-7-3-5-8(2,6-4-7)12(9,10)11;1-3-6-7(2,4)5/h3-5H,6H2,1-2H3,(H,9,10,11);3H2,1-2H3.
What are the key properties of 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;ethyl methanesulfonate?
1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;ethyl methanesulfonate has a molecular weight of 312.41 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;ethyl methanesulfonate is sourced from PubChem (CID 175982983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).