4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol

C15H14O4S2 — CID 15941550

IUPAC4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol
SMILESO=S(=O)(CC1CS1)c1ccc(Oc2ccc(O)cc2)cc1
InChIInChI=1S/C15H14O4S2/c16-11-1-3-12(4-2-11)19-13-5-7-15(8-6-13)21(17,18)10-14-9-20-14/h1-8,14,16H,9-10H2
InChIKeyAHDPJKYOQXMDIX-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.07
Rot. Bonds5

About 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol

4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol (PubChem CID 15941550) has the molecular formula C15H14O4S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol.

Molecular Properties

Compound Name4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol
PubChem CID15941550
Molecular FormulaC15H14O4S2
Molecular Weight322.41 g/mol
Exact Mass322.03
IUPAC Name4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol
SMILESO=S(=O)(CC1CS1)c1ccc(Oc2ccc(O)cc2)cc1
InChIInChI=1S/C15H14O4S2/c16-11-1-3-12(4-2-11)19-13-5-7-15(8-6-13)21(17,18)10-14-9-20-14/h1-8,14,16H,9-10H2
InChIKeyAHDPJKYOQXMDIX-UHFFFAOYSA-N
XLogP3.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate
CID 15941816
2-[[4-(4-methylsulfanylphenoxy)phenyl]sulfonylmethyl]thiirane
CID 53350124
2-[[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylmethyl]thiirane
CID 70684365
N-chloro-4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline
CID 89418675
4-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]butan-2-one
CID 159095703
(2S)-2-[(4-prop-2-ynoxyphenyl)sulfonylmethyl]thiirane
CID 125475273
2-(benzenesulfonylmethyl)thiirane
CID 15921047
(4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid;hydrochloride
CID 54757405
4-(4-hydroxyphenoxy)phenol;4-(4-hydroxyphenyl)sulfonylphenol
CID 161283209
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate;2-[[4-(4-methylphenoxy)phenyl]sulfonylmethyl]thiirane
CID 161152809
[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]methylphosphonic acid
CID 71274721
4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenol
CID 90321363

Frequently Asked Questions

What is the IUPAC name of 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol?
The IUPAC name of 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol (CID 15941550) is 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol.
What is the SMILES notation for 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol?
The canonical SMILES for 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol is O=S(=O)(CC1CS1)c1ccc(Oc2ccc(O)cc2)cc1.
What is the InChIKey of 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol?
The InChIKey is AHDPJKYOQXMDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S2/c16-11-1-3-12(4-2-11)19-13-5-7-15(8-6-13)21(17,18)10-14-9-20-14/h1-8,14,16H,9-10H2.
What are the key properties of 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol?
4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol has a molecular weight of 322.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol is sourced from PubChem (CID 15941550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).