4-(4-hydroxyphenyl)sulfonylphenol;2-(oxan-2-yloxy)oxane

C22H28O7S — CID 67679889

IUPAC4-(4-hydroxyphenyl)sulfonylphenol;2-(oxan-2-yloxy)oxane
SMILESC1CCC(OC2CCCCO2)OC1.O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C12H10O4S.C10H18O3/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;1-3-7-11-9(5-1)13-10-6-2-4-8-12-10/h1-8,13-14H;9-10H,1-8H2
InChIKeyPRHYCTMNOFRVKQ-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.99
Rot. Bonds4

About 4-(4-hydroxyphenyl)sulfonylphenol;2-(oxan-2-yloxy)oxane

4-(4-hydroxyphenyl)sulfonylphenol;2-(oxan-2-yloxy)oxane (PubChem CID 67679889) has the molecular formula C22H28O7S and a molecular weight of 436.53 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)sulfonylphenol;2-(oxan-2-yloxy)oxane.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)sulfonylphenol;2-(oxan-2-yloxy)oxane
PubChem CID67679889
Molecular FormulaC22H28O7S
Molecular Weight436.53 g/mol
Exact Mass436.16
IUPAC Name4-(4-hydroxyphenyl)sulfonylphenol;2-(oxan-2-yloxy)oxane
SMILESC1CCC(OC2CCCCO2)OC1.O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C12H10O4S.C10H18O3/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;1-3-7-11-9(5-1)13-10-6-2-4-8-12-10/h1-8,13-14H;9-10H,1-8H2
InChIKeyPRHYCTMNOFRVKQ-UHFFFAOYSA-N
XLogP3.99
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)sulfonylphenol;2-(oxan-2-yloxy)oxane?
The IUPAC name of 4-(4-hydroxyphenyl)sulfonylphenol;2-(oxan-2-yloxy)oxane (CID 67679889) is 4-(4-hydroxyphenyl)sulfonylphenol;2-(oxan-2-yloxy)oxane.
What is the SMILES notation for 4-(4-hydroxyphenyl)sulfonylphenol;2-(oxan-2-yloxy)oxane?
The canonical SMILES for 4-(4-hydroxyphenyl)sulfonylphenol;2-(oxan-2-yloxy)oxane is C1CCC(OC2CCCCO2)OC1.O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-(4-hydroxyphenyl)sulfonylphenol;2-(oxan-2-yloxy)oxane?
The InChIKey is PRHYCTMNOFRVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4S.C10H18O3/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;1-3-7-11-9(5-1)13-10-6-2-4-8-12-10/h1-8,13-14H;9-10H,1-8H2.
What are the key properties of 4-(4-hydroxyphenyl)sulfonylphenol;2-(oxan-2-yloxy)oxane?
4-(4-hydroxyphenyl)sulfonylphenol;2-(oxan-2-yloxy)oxane has a molecular weight of 436.53 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)sulfonylphenol;2-(oxan-2-yloxy)oxane is sourced from PubChem (CID 67679889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).