2-[2-[2-[2-(2-hydroxy-3,5-dimethylphenyl)ethylsulfonyl]ethylsulfonyl]ethyl]-4,6-dimethylphenol

C22H30O6S2 — CID 134882697

IUPAC2-[2-[2-[2-(2-hydroxy-3,5-dimethylphenyl)ethylsulfonyl]ethylsulfonyl]ethyl]-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(CCS(=O)(=O)CCS(=O)(=O)CCc2cc(C)cc(C)c2O)c1
InChIInChI=1S/C22H30O6S2/c1-15-11-17(3)21(23)19(13-15)5-7-29(25,26)9-10-30(27,28)8-6-20-14-16(2)12-18(4)22(20)24/h11-14,23-24H,5-10H2,1-4H3
InChIKeyIVTKWRCJNQTBKQ-UHFFFAOYSA-N
MW454.61 g/mol
LogP2.95
Rot. Bonds9

About 2-[2-[2-[2-(2-hydroxy-3,5-dimethylphenyl)ethylsulfonyl]ethylsulfonyl]ethyl]-4,6-dimethylphenol

2-[2-[2-[2-(2-hydroxy-3,5-dimethylphenyl)ethylsulfonyl]ethylsulfonyl]ethyl]-4,6-dimethylphenol (PubChem CID 134882697) has the molecular formula C22H30O6S2 and a molecular weight of 454.61 g/mol. Its IUPAC name is 2-[2-[2-[2-(2-hydroxy-3,5-dimethylphenyl)ethylsulfonyl]ethylsulfonyl]ethyl]-4,6-dimethylphenol.

Molecular Properties

Compound Name2-[2-[2-[2-(2-hydroxy-3,5-dimethylphenyl)ethylsulfonyl]ethylsulfonyl]ethyl]-4,6-dimethylphenol
PubChem CID134882697
Molecular FormulaC22H30O6S2
Molecular Weight454.61 g/mol
Exact Mass454.15
IUPAC Name2-[2-[2-[2-(2-hydroxy-3,5-dimethylphenyl)ethylsulfonyl]ethylsulfonyl]ethyl]-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(CCS(=O)(=O)CCS(=O)(=O)CCc2cc(C)cc(C)c2O)c1
InChIInChI=1S/C22H30O6S2/c1-15-11-17(3)21(23)19(13-15)5-7-29(25,26)9-10-30(27,28)8-6-20-14-16(2)12-18(4)22(20)24/h11-14,23-24H,5-10H2,1-4H3
InChIKeyIVTKWRCJNQTBKQ-UHFFFAOYSA-N
XLogP2.95
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(2-hydroxy-3,5-dimethylphenyl)ethylsulfonyl]ethylsulfonyl]ethyl]-4,6-dimethylphenol?
The IUPAC name of 2-[2-[2-[2-(2-hydroxy-3,5-dimethylphenyl)ethylsulfonyl]ethylsulfonyl]ethyl]-4,6-dimethylphenol (CID 134882697) is 2-[2-[2-[2-(2-hydroxy-3,5-dimethylphenyl)ethylsulfonyl]ethylsulfonyl]ethyl]-4,6-dimethylphenol.
What is the SMILES notation for 2-[2-[2-[2-(2-hydroxy-3,5-dimethylphenyl)ethylsulfonyl]ethylsulfonyl]ethyl]-4,6-dimethylphenol?
The canonical SMILES for 2-[2-[2-[2-(2-hydroxy-3,5-dimethylphenyl)ethylsulfonyl]ethylsulfonyl]ethyl]-4,6-dimethylphenol is Cc1cc(C)c(O)c(CCS(=O)(=O)CCS(=O)(=O)CCc2cc(C)cc(C)c2O)c1.
What is the InChIKey of 2-[2-[2-[2-(2-hydroxy-3,5-dimethylphenyl)ethylsulfonyl]ethylsulfonyl]ethyl]-4,6-dimethylphenol?
The InChIKey is IVTKWRCJNQTBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O6S2/c1-15-11-17(3)21(23)19(13-15)5-7-29(25,26)9-10-30(27,28)8-6-20-14-16(2)12-18(4)22(20)24/h11-14,23-24H,5-10H2,1-4H3.
What are the key properties of 2-[2-[2-[2-(2-hydroxy-3,5-dimethylphenyl)ethylsulfonyl]ethylsulfonyl]ethyl]-4,6-dimethylphenol?
2-[2-[2-[2-(2-hydroxy-3,5-dimethylphenyl)ethylsulfonyl]ethylsulfonyl]ethyl]-4,6-dimethylphenol has a molecular weight of 454.61 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(2-hydroxy-3,5-dimethylphenyl)ethylsulfonyl]ethylsulfonyl]ethyl]-4,6-dimethylphenol is sourced from PubChem (CID 134882697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).