bis[(4-hydroxyphenyl)-dimethyl-λ4-sulfanyl] sulfate

C16H22O6S3 — CID 140547892

IUPACbis[(4-hydroxyphenyl)-dimethyl-λ4-sulfanyl] sulfate
SMILESCS(C)(OS(=O)(=O)OS(C)(C)c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C16H22O6S3/c1-23(2,15-9-5-13(17)6-10-15)21-25(19,20)22-24(3,4)16-11-7-14(18)8-12-16/h5-12,17-18H,1-4H3
InChIKeyHWTKMQAMAZLMEQ-UHFFFAOYSA-N
MW406.55 g/mol
LogP3.75
Rot. Bonds6

About bis[(4-hydroxyphenyl)-dimethyl-λ4-sulfanyl] sulfate

bis[(4-hydroxyphenyl)-dimethyl-λ4-sulfanyl] sulfate (PubChem CID 140547892) has the molecular formula C16H22O6S3 and a molecular weight of 406.55 g/mol. Its IUPAC name is bis[(4-hydroxyphenyl)-dimethyl-λ4-sulfanyl] sulfate.

Molecular Properties

Compound Namebis[(4-hydroxyphenyl)-dimethyl-λ4-sulfanyl] sulfate
PubChem CID140547892
Molecular FormulaC16H22O6S3
Molecular Weight406.55 g/mol
Exact Mass406.06
IUPAC Namebis[(4-hydroxyphenyl)-dimethyl-λ4-sulfanyl] sulfate
SMILESCS(C)(OS(=O)(=O)OS(C)(C)c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C16H22O6S3/c1-23(2,15-9-5-13(17)6-10-15)21-25(19,20)22-24(3,4)16-11-7-14(18)8-12-16/h5-12,17-18H,1-4H3
InChIKeyHWTKMQAMAZLMEQ-UHFFFAOYSA-N
XLogP3.75
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis[(4-hydroxyphenyl)-dimethyl-λ4-sulfanyl] sulfate?
The IUPAC name of bis[(4-hydroxyphenyl)-dimethyl-λ4-sulfanyl] sulfate (CID 140547892) is bis[(4-hydroxyphenyl)-dimethyl-λ4-sulfanyl] sulfate.
What is the SMILES notation for bis[(4-hydroxyphenyl)-dimethyl-λ4-sulfanyl] sulfate?
The canonical SMILES for bis[(4-hydroxyphenyl)-dimethyl-λ4-sulfanyl] sulfate is CS(C)(OS(=O)(=O)OS(C)(C)c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of bis[(4-hydroxyphenyl)-dimethyl-λ4-sulfanyl] sulfate?
The InChIKey is HWTKMQAMAZLMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6S3/c1-23(2,15-9-5-13(17)6-10-15)21-25(19,20)22-24(3,4)16-11-7-14(18)8-12-16/h5-12,17-18H,1-4H3.
What are the key properties of bis[(4-hydroxyphenyl)-dimethyl-λ4-sulfanyl] sulfate?
bis[(4-hydroxyphenyl)-dimethyl-λ4-sulfanyl] sulfate has a molecular weight of 406.55 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-hydroxyphenyl)-dimethyl-λ4-sulfanyl] sulfate is sourced from PubChem (CID 140547892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).