[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate

C20H22O5S2 — CID 15941816

IUPAC[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C20H22O5S2/c1-20(2,3)19(21)25-16-6-4-14(5-7-16)24-15-8-10-18(11-9-15)27(22,23)13-17-12-26-17/h4-11,17H,12-13H2,1-3H3
InChIKeyFBSXJOXFLJPUNJ-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.32
Rot. Bonds6

About [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate

[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate (PubChem CID 15941816) has the molecular formula C20H22O5S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate
PubChem CID15941816
Molecular FormulaC20H22O5S2
Molecular Weight406.53 g/mol
Exact Mass406.09
IUPAC Name[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C20H22O5S2/c1-20(2,3)19(21)25-16-6-4-14(5-7-16)24-15-8-10-18(11-9-15)27(22,23)13-17-12-26-17/h4-11,17H,12-13H2,1-3H3
InChIKeyFBSXJOXFLJPUNJ-UHFFFAOYSA-N
XLogP4.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol
CID 15941550
4-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]butan-2-one
CID 159095703
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
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946
(2S)-2-[(4-prop-2-ynoxyphenyl)sulfonylmethyl]thiirane
CID 125475273
(4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid;hydrochloride
CID 54757405
2-(benzenesulfonylmethyl)thiirane
CID 15921047
(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-(propylamino)phenyl] 2,2-dimethylpropanoate
CID 82532439
[4-[[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylsulfonyl]phenyl] 2,2-dimethylpropanoate
CID 118259212

Frequently Asked Questions

What is the IUPAC name of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate (CID 15941816) is [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate?
The InChIKey is FBSXJOXFLJPUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5S2/c1-20(2,3)19(21)25-16-6-4-14(5-7-16)24-15-8-10-18(11-9-15)27(22,23)13-17-12-26-17/h4-11,17H,12-13H2,1-3H3.
What are the key properties of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate?
[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate has a molecular weight of 406.53 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 15941816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).