[bis(2-hydroxyethyl)-[(4-methylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate

C19H26O5S2 — CID 139752908

IUPAC[bis(2-hydroxyethyl)-[(4-methylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(CS(CCO)(CCO)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H26O5S2/c1-16-3-7-18(8-4-16)15-25(13-11-20,14-12-21)24-26(22,23)19-9-5-17(2)6-10-19/h3-10,20-21H,11-15H2,1-2H3
InChIKeyVYBNXXSUTYZUNS-UHFFFAOYSA-N
MW398.55 g/mol
LogP2.91
Rot. Bonds9

About [bis(2-hydroxyethyl)-[(4-methylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate

[bis(2-hydroxyethyl)-[(4-methylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate (PubChem CID 139752908) has the molecular formula C19H26O5S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is [bis(2-hydroxyethyl)-[(4-methylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[bis(2-hydroxyethyl)-[(4-methylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
PubChem CID139752908
Molecular FormulaC19H26O5S2
Molecular Weight398.55 g/mol
Exact Mass398.12
IUPAC Name[bis(2-hydroxyethyl)-[(4-methylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(CS(CCO)(CCO)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H26O5S2/c1-16-3-7-18(8-4-16)15-25(13-11-20,14-12-21)24-26(22,23)19-9-5-17(2)6-10-19/h3-10,20-21H,11-15H2,1-2H3
InChIKeyVYBNXXSUTYZUNS-UHFFFAOYSA-N
XLogP2.91
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [bis(2-hydroxyethyl)-[(4-methylphenyl)methyl]-λ4-sulfanyl] 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

Frequently Asked Questions

What is the IUPAC name of [bis(2-hydroxyethyl)-[(4-methylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
The IUPAC name of [bis(2-hydroxyethyl)-[(4-methylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate (CID 139752908) is [bis(2-hydroxyethyl)-[(4-methylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [bis(2-hydroxyethyl)-[(4-methylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [bis(2-hydroxyethyl)-[(4-methylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate is Cc1ccc(CS(CCO)(CCO)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [bis(2-hydroxyethyl)-[(4-methylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
The InChIKey is VYBNXXSUTYZUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5S2/c1-16-3-7-18(8-4-16)15-25(13-11-20,14-12-21)24-26(22,23)19-9-5-17(2)6-10-19/h3-10,20-21H,11-15H2,1-2H3.
What are the key properties of [bis(2-hydroxyethyl)-[(4-methylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
[bis(2-hydroxyethyl)-[(4-methylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate has a molecular weight of 398.55 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2-hydroxyethyl)-[(4-methylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139752908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).