4-[[4-[(4-hydroxyphenyl)methylsulfonyl]phenyl]sulfonylmethyl]phenol

C20H18O6S2 — CID 70503031

IUPAC4-[[4-[(4-hydroxyphenyl)methylsulfonyl]phenyl]sulfonylmethyl]phenol
SMILESO=S(=O)(Cc1ccc(O)cc1)c1ccc(S(=O)(=O)Cc2ccc(O)cc2)cc1
InChIInChI=1S/C20H18O6S2/c21-17-5-1-15(2-6-17)13-27(23,24)19-9-11-20(12-10-19)28(25,26)14-16-3-7-18(22)8-4-16/h1-12,21-22H,13-14H2
InChIKeyXNTBMIQPMWQREE-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.05
Rot. Bonds6

About 4-[[4-[(4-hydroxyphenyl)methylsulfonyl]phenyl]sulfonylmethyl]phenol

4-[[4-[(4-hydroxyphenyl)methylsulfonyl]phenyl]sulfonylmethyl]phenol (PubChem CID 70503031) has the molecular formula C20H18O6S2 and a molecular weight of 418.49 g/mol. Its IUPAC name is 4-[[4-[(4-hydroxyphenyl)methylsulfonyl]phenyl]sulfonylmethyl]phenol.

Molecular Properties

Compound Name4-[[4-[(4-hydroxyphenyl)methylsulfonyl]phenyl]sulfonylmethyl]phenol
PubChem CID70503031
Molecular FormulaC20H18O6S2
Molecular Weight418.49 g/mol
Exact Mass418.05
IUPAC Name4-[[4-[(4-hydroxyphenyl)methylsulfonyl]phenyl]sulfonylmethyl]phenol
SMILESO=S(=O)(Cc1ccc(O)cc1)c1ccc(S(=O)(=O)Cc2ccc(O)cc2)cc1
InChIInChI=1S/C20H18O6S2/c21-17-5-1-15(2-6-17)13-27(23,24)19-9-11-20(12-10-19)28(25,26)14-16-3-7-18(22)8-4-16/h1-12,21-22H,13-14H2
InChIKeyXNTBMIQPMWQREE-UHFFFAOYSA-N
XLogP3.05
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-hydroxyphenyl)methylsulfonyl]phenyl]sulfonylmethyl]phenol?
The IUPAC name of 4-[[4-[(4-hydroxyphenyl)methylsulfonyl]phenyl]sulfonylmethyl]phenol (CID 70503031) is 4-[[4-[(4-hydroxyphenyl)methylsulfonyl]phenyl]sulfonylmethyl]phenol.
What is the SMILES notation for 4-[[4-[(4-hydroxyphenyl)methylsulfonyl]phenyl]sulfonylmethyl]phenol?
The canonical SMILES for 4-[[4-[(4-hydroxyphenyl)methylsulfonyl]phenyl]sulfonylmethyl]phenol is O=S(=O)(Cc1ccc(O)cc1)c1ccc(S(=O)(=O)Cc2ccc(O)cc2)cc1.
What is the InChIKey of 4-[[4-[(4-hydroxyphenyl)methylsulfonyl]phenyl]sulfonylmethyl]phenol?
The InChIKey is XNTBMIQPMWQREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6S2/c21-17-5-1-15(2-6-17)13-27(23,24)19-9-11-20(12-10-19)28(25,26)14-16-3-7-18(22)8-4-16/h1-12,21-22H,13-14H2.
What are the key properties of 4-[[4-[(4-hydroxyphenyl)methylsulfonyl]phenyl]sulfonylmethyl]phenol?
4-[[4-[(4-hydroxyphenyl)methylsulfonyl]phenyl]sulfonylmethyl]phenol has a molecular weight of 418.49 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-hydroxyphenyl)methylsulfonyl]phenyl]sulfonylmethyl]phenol is sourced from PubChem (CID 70503031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).