ethyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate

C18H18O6S2 — CID 72714092

IUPACethyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C18H18O6S2/c1-2-22-18(19)24-15-5-3-13(4-6-15)23-14-7-9-17(10-8-14)26(20,21)12-16-11-25-16/h3-10,16H,2,11-12H2,1H3
InChIKeyJOSPLESHDLLQSD-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.90
Rot. Bonds7

About ethyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate

ethyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate (PubChem CID 72714092) has the molecular formula C18H18O6S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is ethyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate
PubChem CID72714092
Molecular FormulaC18H18O6S2
Molecular Weight394.47 g/mol
Exact Mass394.05
IUPAC Nameethyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C18H18O6S2/c1-2-22-18(19)24-15-5-3-13(4-6-15)23-14-7-9-17(10-8-14)26(20,21)12-16-11-25-16/h3-10,16H,2,11-12H2,1H3
InChIKeyJOSPLESHDLLQSD-UHFFFAOYSA-N
XLogP3.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate?
The IUPAC name of ethyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate (CID 72714092) is ethyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate?
The canonical SMILES for ethyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate is CCOC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of ethyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate?
The InChIKey is JOSPLESHDLLQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6S2/c1-2-22-18(19)24-15-5-3-13(4-6-15)23-14-7-9-17(10-8-14)26(20,21)12-16-11-25-16/h3-10,16H,2,11-12H2,1H3.
What are the key properties of ethyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate?
ethyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate has a molecular weight of 394.47 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate is sourced from PubChem (CID 72714092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).