[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] propane-1-sulfonate

C18H20O6S3 — CID 15941680

IUPAC[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C18H20O6S3/c1-2-11-27(21,22)24-16-5-3-14(4-6-16)23-15-7-9-18(10-8-15)26(19,20)13-17-12-25-17/h3-10,17H,2,11-13H2,1H3
InChIKeyGODQVOUTCHZIOJ-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.49
Rot. Bonds9

About [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] propane-1-sulfonate

[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] propane-1-sulfonate (PubChem CID 15941680) has the molecular formula C18H20O6S3 and a molecular weight of 428.55 g/mol. Its IUPAC name is [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] propane-1-sulfonate.

Molecular Properties

Compound Name[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] propane-1-sulfonate
PubChem CID15941680
Molecular FormulaC18H20O6S3
Molecular Weight428.55 g/mol
Exact Mass428.04
IUPAC Name[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C18H20O6S3/c1-2-11-27(21,22)24-16-5-3-14(4-6-16)23-15-7-9-18(10-8-15)26(19,20)13-17-12-25-17/h3-10,17H,2,11-13H2,1H3
InChIKeyGODQVOUTCHZIOJ-UHFFFAOYSA-N
XLogP3.49
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.49
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] propane-1-sulfonate?
The IUPAC name of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] propane-1-sulfonate (CID 15941680) is [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] propane-1-sulfonate.
What is the SMILES notation for [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] propane-1-sulfonate?
The canonical SMILES for [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] propane-1-sulfonate?
The InChIKey is GODQVOUTCHZIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6S3/c1-2-11-27(21,22)24-16-5-3-14(4-6-16)23-15-7-9-18(10-8-15)26(19,20)13-17-12-25-17/h3-10,17H,2,11-13H2,1H3.
What are the key properties of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] propane-1-sulfonate?
[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] propane-1-sulfonate has a molecular weight of 428.55 g/mol, XLogP of 3.49, 9 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] propane-1-sulfonate is sourced from PubChem (CID 15941680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).