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

C17H18O6S3 — CID 15941679

IUPAC[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C17H18O6S3/c1-2-26(20,21)23-15-5-3-13(4-6-15)22-14-7-9-17(10-8-14)25(18,19)12-16-11-24-16/h3-10,16H,2,11-12H2,1H3
InChIKeyKPYDTDKHTIUCAB-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.10
Rot. Bonds8

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

[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] ethanesulfonate (PubChem CID 15941679) has the molecular formula C17H18O6S3 and a molecular weight of 414.53 g/mol. Its IUPAC name is [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] ethanesulfonate
PubChem CID15941679
Molecular FormulaC17H18O6S3
Molecular Weight414.53 g/mol
Exact Mass414.03
IUPAC Name[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C17H18O6S3/c1-2-26(20,21)23-15-5-3-13(4-6-15)22-14-7-9-17(10-8-14)25(18,19)12-16-11-24-16/h3-10,16H,2,11-12H2,1H3
InChIKeyKPYDTDKHTIUCAB-UHFFFAOYSA-N
XLogP3.10
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.10
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] ethanesulfonate?
The IUPAC name of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] ethanesulfonate (CID 15941679) is [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] ethanesulfonate?
The canonical SMILES for [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] ethanesulfonate?
The InChIKey is KPYDTDKHTIUCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6S3/c1-2-26(20,21)23-15-5-3-13(4-6-15)22-14-7-9-17(10-8-14)25(18,19)12-16-11-24-16/h3-10,16H,2,11-12H2,1H3.
What are the key properties of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] ethanesulfonate?
[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] ethanesulfonate has a molecular weight of 414.53 g/mol, XLogP of 3.10, 8 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] ethanesulfonate is sourced from PubChem (CID 15941679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).