2-hydroxyethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate

C10H16O4S — CID 140969539

IUPAC2-hydroxyethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
SMILESCC1C=CC=CC1(C)S(=O)(=O)OCCO
InChIInChI=1S/C10H16O4S/c1-9-5-3-4-6-10(9,2)15(12,13)14-8-7-11/h3-6,9,11H,7-8H2,1-2H3
InChIKeySNXPUNWLXXJGPC-UHFFFAOYSA-N
MW232.30 g/mol
LogP0.85
Rot. Bonds4

About 2-hydroxyethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate

2-hydroxyethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate (PubChem CID 140969539) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-hydroxyethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate.

Molecular Properties

Compound Name2-hydroxyethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
PubChem CID140969539
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name2-hydroxyethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
SMILESCC1C=CC=CC1(C)S(=O)(=O)OCCO
InChIInChI=1S/C10H16O4S/c1-9-5-3-4-6-10(9,2)15(12,13)14-8-7-11/h3-6,9,11H,7-8H2,1-2H3
InChIKeySNXPUNWLXXJGPC-UHFFFAOYSA-N
XLogP0.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate?
The IUPAC name of 2-hydroxyethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate (CID 140969539) is 2-hydroxyethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate.
What is the SMILES notation for 2-hydroxyethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate?
The canonical SMILES for 2-hydroxyethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate is CC1C=CC=CC1(C)S(=O)(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate?
The InChIKey is SNXPUNWLXXJGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-9-5-3-4-6-10(9,2)15(12,13)14-8-7-11/h3-6,9,11H,7-8H2,1-2H3.
What are the key properties of 2-hydroxyethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate?
2-hydroxyethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate has a molecular weight of 232.30 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate is sourced from PubChem (CID 140969539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).