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

C19H26O6S3 — CID 139752927

IUPAC[bis(2-hydroxyethyl)-[(4-methylsulfinylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OS(CCO)(CCO)Cc2ccc(S(C)=O)cc2)cc1
InChIInChI=1S/C19H26O6S3/c1-16-3-9-19(10-4-16)28(23,24)25-27(13-11-20,14-12-21)15-17-5-7-18(8-6-17)26(2)22/h3-10,20-21H,11-15H2,1-2H3
InChIKeyXMHFWNWGKJCWGR-UHFFFAOYSA-N
MW446.61 g/mol
LogP2.34
Rot. Bonds10

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

[bis(2-hydroxyethyl)-[(4-methylsulfinylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate (PubChem CID 139752927) has the molecular formula C19H26O6S3 and a molecular weight of 446.61 g/mol. Its IUPAC name is [bis(2-hydroxyethyl)-[(4-methylsulfinylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[bis(2-hydroxyethyl)-[(4-methylsulfinylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
PubChem CID139752927
Molecular FormulaC19H26O6S3
Molecular Weight446.61 g/mol
Exact Mass446.09
IUPAC Name[bis(2-hydroxyethyl)-[(4-methylsulfinylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OS(CCO)(CCO)Cc2ccc(S(C)=O)cc2)cc1
InChIInChI=1S/C19H26O6S3/c1-16-3-9-19(10-4-16)28(23,24)25-27(13-11-20,14-12-21)15-17-5-7-18(8-6-17)26(2)22/h3-10,20-21H,11-15H2,1-2H3
InChIKeyXMHFWNWGKJCWGR-UHFFFAOYSA-N
XLogP2.34
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[bis(2-hydroxyethyl)-[(4-methylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139752908
[(2-fluorophenyl)methyl-bis(2-hydroxyethyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139752776
(4-methylphenyl)sulfonyl sulfate
CID 23103740
[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87769781
[bis(2-hydroxyethyl)-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate
CID 139752569
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
(4-methylphenyl)sulfonyl 2-hydroxyacetate
CID 154101157
[1-(2-hydroxyethyl)cyclobutyl] 4-methylbenzenesulfonate
CID 125470094
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
aminomethyl-(4-methylphenyl)sulfonyloxyphosphinic acid
CID 90024990
[(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525545
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

Frequently Asked Questions

What is the IUPAC name of [bis(2-hydroxyethyl)-[(4-methylsulfinylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
The IUPAC name of [bis(2-hydroxyethyl)-[(4-methylsulfinylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate (CID 139752927) is [bis(2-hydroxyethyl)-[(4-methylsulfinylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [bis(2-hydroxyethyl)-[(4-methylsulfinylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [bis(2-hydroxyethyl)-[(4-methylsulfinylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OS(CCO)(CCO)Cc2ccc(S(C)=O)cc2)cc1.
What is the InChIKey of [bis(2-hydroxyethyl)-[(4-methylsulfinylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
The InChIKey is XMHFWNWGKJCWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6S3/c1-16-3-9-19(10-4-16)28(23,24)25-27(13-11-20,14-12-21)15-17-5-7-18(8-6-17)26(2)22/h3-10,20-21H,11-15H2,1-2H3.
What are the key properties of [bis(2-hydroxyethyl)-[(4-methylsulfinylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
[bis(2-hydroxyethyl)-[(4-methylsulfinylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate has a molecular weight of 446.61 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2-hydroxyethyl)-[(4-methylsulfinylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139752927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).