2,4-bis[(2,4-dimethylphenyl)sulfonyl]-5-propan-2-ylphenol

C25H28O5S2 — CID 139696732

IUPAC2,4-bis[(2,4-dimethylphenyl)sulfonyl]-5-propan-2-ylphenol
SMILESCc1ccc(S(=O)(=O)c2cc(S(=O)(=O)c3ccc(C)cc3C)c(C(C)C)cc2O)c(C)c1
InChIInChI=1S/C25H28O5S2/c1-15(2)20-13-21(26)25(32(29,30)23-10-8-17(4)12-19(23)6)14-24(20)31(27,28)22-9-7-16(3)11-18(22)5/h7-15,26H,1-6H3
InChIKeyAFFRJCASLDNGOS-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.41
Rot. Bonds5

About 2,4-bis[(2,4-dimethylphenyl)sulfonyl]-5-propan-2-ylphenol

2,4-bis[(2,4-dimethylphenyl)sulfonyl]-5-propan-2-ylphenol (PubChem CID 139696732) has the molecular formula C25H28O5S2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 2,4-bis[(2,4-dimethylphenyl)sulfonyl]-5-propan-2-ylphenol.

Molecular Properties

Compound Name2,4-bis[(2,4-dimethylphenyl)sulfonyl]-5-propan-2-ylphenol
PubChem CID139696732
Molecular FormulaC25H28O5S2
Molecular Weight472.63 g/mol
Exact Mass472.14
IUPAC Name2,4-bis[(2,4-dimethylphenyl)sulfonyl]-5-propan-2-ylphenol
SMILESCc1ccc(S(=O)(=O)c2cc(S(=O)(=O)c3ccc(C)cc3C)c(C(C)C)cc2O)c(C)c1
InChIInChI=1S/C25H28O5S2/c1-15(2)20-13-21(26)25(32(29,30)23-10-8-17(4)12-19(23)6)14-24(20)31(27,28)22-9-7-16(3)11-18(22)5/h7-15,26H,1-6H3
InChIKeyAFFRJCASLDNGOS-UHFFFAOYSA-N
XLogP5.41
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(2,4-dimethylphenyl)sulfonyl]-5-propan-2-ylphenol?
The IUPAC name of 2,4-bis[(2,4-dimethylphenyl)sulfonyl]-5-propan-2-ylphenol (CID 139696732) is 2,4-bis[(2,4-dimethylphenyl)sulfonyl]-5-propan-2-ylphenol.
What is the SMILES notation for 2,4-bis[(2,4-dimethylphenyl)sulfonyl]-5-propan-2-ylphenol?
The canonical SMILES for 2,4-bis[(2,4-dimethylphenyl)sulfonyl]-5-propan-2-ylphenol is Cc1ccc(S(=O)(=O)c2cc(S(=O)(=O)c3ccc(C)cc3C)c(C(C)C)cc2O)c(C)c1.
What is the InChIKey of 2,4-bis[(2,4-dimethylphenyl)sulfonyl]-5-propan-2-ylphenol?
The InChIKey is AFFRJCASLDNGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O5S2/c1-15(2)20-13-21(26)25(32(29,30)23-10-8-17(4)12-19(23)6)14-24(20)31(27,28)22-9-7-16(3)11-18(22)5/h7-15,26H,1-6H3.
What are the key properties of 2,4-bis[(2,4-dimethylphenyl)sulfonyl]-5-propan-2-ylphenol?
2,4-bis[(2,4-dimethylphenyl)sulfonyl]-5-propan-2-ylphenol has a molecular weight of 472.63 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(2,4-dimethylphenyl)sulfonyl]-5-propan-2-ylphenol is sourced from PubChem (CID 139696732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).