1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;2-(2-hydroxyethylamino)ethanol

C12H23NO5S — CID 161301582

IUPAC1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;2-(2-hydroxyethylamino)ethanol
SMILESCC1=CCC(C)(S(=O)(=O)O)C=C1.OCCNCCO
InChIInChI=1S/C8H12O3S.C4H11NO2/c1-7-3-5-8(2,6-4-7)12(9,10)11;6-3-1-5-2-4-7/h3-5H,6H2,1-2H3,(H,9,10,11);5-7H,1-4H2
InChIKeyVHRPJJBTBLIUAT-UHFFFAOYSA-N
MW293.39 g/mol
LogP0.10
Rot. Bonds5

About 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;2-(2-hydroxyethylamino)ethanol

1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;2-(2-hydroxyethylamino)ethanol (PubChem CID 161301582) has the molecular formula C12H23NO5S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;2-(2-hydroxyethylamino)ethanol.

Molecular Properties

Compound Name1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;2-(2-hydroxyethylamino)ethanol
PubChem CID161301582
Molecular FormulaC12H23NO5S
Molecular Weight293.39 g/mol
Exact Mass293.13
IUPAC Name1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;2-(2-hydroxyethylamino)ethanol
SMILESCC1=CCC(C)(S(=O)(=O)O)C=C1.OCCNCCO
InChIInChI=1S/C8H12O3S.C4H11NO2/c1-7-3-5-8(2,6-4-7)12(9,10)11;6-3-1-5-2-4-7/h3-5H,6H2,1-2H3,(H,9,10,11);5-7H,1-4H2
InChIKeyVHRPJJBTBLIUAT-UHFFFAOYSA-N
XLogP0.10
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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;2-(2-hydroxyethylamino)ethanol?
The IUPAC name of 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;2-(2-hydroxyethylamino)ethanol (CID 161301582) is 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;2-(2-hydroxyethylamino)ethanol.
What is the SMILES notation for 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;2-(2-hydroxyethylamino)ethanol?
The canonical SMILES for 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;2-(2-hydroxyethylamino)ethanol is CC1=CCC(C)(S(=O)(=O)O)C=C1.OCCNCCO.
What is the InChIKey of 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;2-(2-hydroxyethylamino)ethanol?
The InChIKey is VHRPJJBTBLIUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S.C4H11NO2/c1-7-3-5-8(2,6-4-7)12(9,10)11;6-3-1-5-2-4-7/h3-5H,6H2,1-2H3,(H,9,10,11);5-7H,1-4H2.
What are the key properties of 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;2-(2-hydroxyethylamino)ethanol?
1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;2-(2-hydroxyethylamino)ethanol has a molecular weight of 293.39 g/mol, XLogP of 0.10, 5 rotatable bonds, 4 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;2-(2-hydroxyethylamino)ethanol is sourced from PubChem (CID 161301582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).