2-[2-[cyclohexa-1,3-dien-1-yl(dimethyl)-λ4-sulfanyl]acetyl]oxyethanesulfonic acid

C12H20O5S2 — CID 163925124

IUPAC2-[2-[cyclohexa-1,3-dien-1-yl(dimethyl)-λ4-sulfanyl]acetyl]oxyethanesulfonic acid
SMILESCS(C)(CC(=O)OCCS(=O)(=O)O)C1=CC=CCC1
InChIInChI=1S/C12H20O5S2/c1-18(2,11-6-4-3-5-7-11)10-12(13)17-8-9-19(14,15)16/h3-4,6H,5,7-10H2,1-2H3,(H,14,15,16)
InChIKeyRDUDSYPOHRDGTE-UHFFFAOYSA-N
MW308.42 g/mol
LogP1.72
Rot. Bonds6

About 2-[2-[cyclohexa-1,3-dien-1-yl(dimethyl)-λ4-sulfanyl]acetyl]oxyethanesulfonic acid

2-[2-[cyclohexa-1,3-dien-1-yl(dimethyl)-λ4-sulfanyl]acetyl]oxyethanesulfonic acid (PubChem CID 163925124) has the molecular formula C12H20O5S2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-[2-[cyclohexa-1,3-dien-1-yl(dimethyl)-λ4-sulfanyl]acetyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[cyclohexa-1,3-dien-1-yl(dimethyl)-λ4-sulfanyl]acetyl]oxyethanesulfonic acid
PubChem CID163925124
Molecular FormulaC12H20O5S2
Molecular Weight308.42 g/mol
Exact Mass308.08
IUPAC Name2-[2-[cyclohexa-1,3-dien-1-yl(dimethyl)-λ4-sulfanyl]acetyl]oxyethanesulfonic acid
SMILESCS(C)(CC(=O)OCCS(=O)(=O)O)C1=CC=CCC1
InChIInChI=1S/C12H20O5S2/c1-18(2,11-6-4-3-5-7-11)10-12(13)17-8-9-19(14,15)16/h3-4,6H,5,7-10H2,1-2H3,(H,14,15,16)
InChIKeyRDUDSYPOHRDGTE-UHFFFAOYSA-N
XLogP1.72
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[cyclohexa-1,3-dien-1-yl(dimethyl)-λ4-sulfanyl]acetyl]oxyethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclohexa-1,3-dien-1-yl(dimethyl)-λ4-sulfanyl]acetyl]oxyethanesulfonic acid?
The IUPAC name of 2-[2-[cyclohexa-1,3-dien-1-yl(dimethyl)-λ4-sulfanyl]acetyl]oxyethanesulfonic acid (CID 163925124) is 2-[2-[cyclohexa-1,3-dien-1-yl(dimethyl)-λ4-sulfanyl]acetyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[2-[cyclohexa-1,3-dien-1-yl(dimethyl)-λ4-sulfanyl]acetyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[2-[cyclohexa-1,3-dien-1-yl(dimethyl)-λ4-sulfanyl]acetyl]oxyethanesulfonic acid is CS(C)(CC(=O)OCCS(=O)(=O)O)C1=CC=CCC1.
What is the InChIKey of 2-[2-[cyclohexa-1,3-dien-1-yl(dimethyl)-λ4-sulfanyl]acetyl]oxyethanesulfonic acid?
The InChIKey is RDUDSYPOHRDGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5S2/c1-18(2,11-6-4-3-5-7-11)10-12(13)17-8-9-19(14,15)16/h3-4,6H,5,7-10H2,1-2H3,(H,14,15,16).
What are the key properties of 2-[2-[cyclohexa-1,3-dien-1-yl(dimethyl)-λ4-sulfanyl]acetyl]oxyethanesulfonic acid?
2-[2-[cyclohexa-1,3-dien-1-yl(dimethyl)-λ4-sulfanyl]acetyl]oxyethanesulfonic acid has a molecular weight of 308.42 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclohexa-1,3-dien-1-yl(dimethyl)-λ4-sulfanyl]acetyl]oxyethanesulfonic acid is sourced from PubChem (CID 163925124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).