methyl 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetate

C18H18O5S2 — CID 11164837

IUPACmethyl 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C18H18O5S2/c1-22-18(19)10-13-2-4-14(5-3-13)23-15-6-8-17(9-7-15)25(20,21)12-16-11-24-16/h2-9,16H,10-12H2,1H3
InChIKeyYYYRIEDYISPXFA-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.08
Rot. Bonds7

About methyl 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetate

methyl 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetate (PubChem CID 11164837) has the molecular formula C18H18O5S2 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetate
PubChem CID11164837
Molecular FormulaC18H18O5S2
Molecular Weight378.47 g/mol
Exact Mass378.06
IUPAC Namemethyl 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C18H18O5S2/c1-22-18(19)10-13-2-4-14(5-3-13)23-15-6-8-17(9-7-15)25(20,21)12-16-11-24-16/h2-9,16H,10-12H2,1H3
InChIKeyYYYRIEDYISPXFA-UHFFFAOYSA-N
XLogP3.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetate?
The IUPAC name of methyl 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetate (CID 11164837) is methyl 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetate is COC(=O)Cc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of methyl 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetate?
The InChIKey is YYYRIEDYISPXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5S2/c1-22-18(19)10-13-2-4-14(5-3-13)23-15-6-8-17(9-7-15)25(20,21)12-16-11-24-16/h2-9,16H,10-12H2,1H3.
What are the key properties of methyl 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetate?
methyl 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetate has a molecular weight of 378.47 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetate is sourced from PubChem (CID 11164837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).