[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] methanesulfonate

C16H16O6S3 — CID 15941677

IUPAC[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C16H16O6S3/c1-24(17,18)22-14-4-2-12(3-5-14)21-13-6-8-16(9-7-13)25(19,20)11-15-10-23-15/h2-9,15H,10-11H2,1H3
InChIKeyIEHSRERHOYOHOA-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.71
Rot. Bonds7

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

[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] methanesulfonate (PubChem CID 15941677) has the molecular formula C16H16O6S3 and a molecular weight of 400.50 g/mol. Its IUPAC name is [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] methanesulfonate
PubChem CID15941677
Molecular FormulaC16H16O6S3
Molecular Weight400.50 g/mol
Exact Mass400.01
IUPAC Name[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C16H16O6S3/c1-24(17,18)22-14-4-2-12(3-5-14)21-13-6-8-16(9-7-13)25(19,20)11-15-10-23-15/h2-9,15H,10-11H2,1H3
InChIKeyIEHSRERHOYOHOA-UHFFFAOYSA-N
XLogP2.71
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', '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] methanesulfonate?
The IUPAC name of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] methanesulfonate (CID 15941677) is [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] methanesulfonate.
What is the SMILES notation for [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] methanesulfonate?
The canonical SMILES for [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] methanesulfonate?
The InChIKey is IEHSRERHOYOHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6S3/c1-24(17,18)22-14-4-2-12(3-5-14)21-13-6-8-16(9-7-13)25(19,20)11-15-10-23-15/h2-9,15H,10-11H2,1H3.
What are the key properties of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] methanesulfonate?
[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] methanesulfonate has a molecular weight of 400.50 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] methanesulfonate is sourced from PubChem (CID 15941677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).