[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'}

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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).