[(4-hydroxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] methanesulfonate

C21H22O4S2 — CID 171802837

IUPAC[(4-hydroxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] methanesulfonate
SMILESCc1cc(S(OS(C)(=O)=O)(c2ccccc2)c2ccccc2)cc(C)c1O
InChIInChI=1S/C21H22O4S2/c1-16-14-20(15-17(2)21(16)22)27(25-26(3,23)24,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-15,22H,1-3H3
InChIKeyINTXXQUGBCAYID-UHFFFAOYSA-N
MW402.54 g/mol
LogP5.18
Rot. Bonds5

About [(4-hydroxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] methanesulfonate

[(4-hydroxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] methanesulfonate (PubChem CID 171802837) has the molecular formula C21H22O4S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is [(4-hydroxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] methanesulfonate.

Molecular Properties

Compound Name[(4-hydroxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] methanesulfonate
PubChem CID171802837
Molecular FormulaC21H22O4S2
Molecular Weight402.54 g/mol
Exact Mass402.10
IUPAC Name[(4-hydroxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] methanesulfonate
SMILESCc1cc(S(OS(C)(=O)=O)(c2ccccc2)c2ccccc2)cc(C)c1O
InChIInChI=1S/C21H22O4S2/c1-16-14-20(15-17(2)21(16)22)27(25-26(3,23)24,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-15,22H,1-3H3
InChIKeyINTXXQUGBCAYID-UHFFFAOYSA-N
XLogP5.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4-hydroxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] methanesulfonate?
The IUPAC name of [(4-hydroxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] methanesulfonate (CID 171802837) is [(4-hydroxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] methanesulfonate.
What is the SMILES notation for [(4-hydroxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] methanesulfonate?
The canonical SMILES for [(4-hydroxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] methanesulfonate is Cc1cc(S(OS(C)(=O)=O)(c2ccccc2)c2ccccc2)cc(C)c1O.
What is the InChIKey of [(4-hydroxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] methanesulfonate?
The InChIKey is INTXXQUGBCAYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4S2/c1-16-14-20(15-17(2)21(16)22)27(25-26(3,23)24,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-15,22H,1-3H3.
What are the key properties of [(4-hydroxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] methanesulfonate?
[(4-hydroxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] methanesulfonate has a molecular weight of 402.54 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-hydroxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] methanesulfonate is sourced from PubChem (CID 171802837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).