2-(2-hydroxyethyldisulfanyl)ethyl 4-methylbenzenesulfonate

C11H16O4S3 — CID 102514868

IUPAC2-(2-hydroxyethyldisulfanyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCSSCCO)cc1
InChIInChI=1S/C11H16O4S3/c1-10-2-4-11(5-3-10)18(13,14)15-7-9-17-16-8-6-12/h2-5,12H,6-9H2,1H3
InChIKeyGJNYSBAUKADEHY-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.07
Rot. Bonds8

About 2-(2-hydroxyethyldisulfanyl)ethyl 4-methylbenzenesulfonate

2-(2-hydroxyethyldisulfanyl)ethyl 4-methylbenzenesulfonate (PubChem CID 102514868) has the molecular formula C11H16O4S3 and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-(2-hydroxyethyldisulfanyl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(2-hydroxyethyldisulfanyl)ethyl 4-methylbenzenesulfonate
PubChem CID102514868
Molecular FormulaC11H16O4S3
Molecular Weight308.45 g/mol
Exact Mass308.02
IUPAC Name2-(2-hydroxyethyldisulfanyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCSSCCO)cc1
InChIInChI=1S/C11H16O4S3/c1-10-2-4-11(5-3-10)18(13,14)15-7-9-17-16-8-6-12/h2-5,12H,6-9H2,1H3
InChIKeyGJNYSBAUKADEHY-UHFFFAOYSA-N
XLogP2.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-hydroxyethyldisulfanyl)ethyl 4-methylbenzenesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 161353449
1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxyethyl)disulfanyl]ethanol;[1,1-dideuterio-2-[[2,2-dideuterio-2-(4-methylphenyl)sulfonyloxyethyl]disulfanyl]ethyl] 4-methylbenzenesulfonate
CID 165092536
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate
CID 91809459
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
2-[1-hydroxy-1-(propan-2-ylamino)ethyl]sulfanylethyl 4-methylbenzenesulfonate
CID 121315050

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyldisulfanyl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(2-hydroxyethyldisulfanyl)ethyl 4-methylbenzenesulfonate (CID 102514868) is 2-(2-hydroxyethyldisulfanyl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(2-hydroxyethyldisulfanyl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(2-hydroxyethyldisulfanyl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCSSCCO)cc1.
What is the InChIKey of 2-(2-hydroxyethyldisulfanyl)ethyl 4-methylbenzenesulfonate?
The InChIKey is GJNYSBAUKADEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S3/c1-10-2-4-11(5-3-10)18(13,14)15-7-9-17-16-8-6-12/h2-5,12H,6-9H2,1H3.
What are the key properties of 2-(2-hydroxyethyldisulfanyl)ethyl 4-methylbenzenesulfonate?
2-(2-hydroxyethyldisulfanyl)ethyl 4-methylbenzenesulfonate has a molecular weight of 308.45 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyldisulfanyl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 102514868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).