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

C19H22O6S3 — CID 53318123

IUPAC[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2-methylpropane-1-sulfonate
SMILESCC(C)CS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C19H22O6S3/c1-14(2)12-28(22,23)25-17-5-3-15(4-6-17)24-16-7-9-19(10-8-16)27(20,21)13-18-11-26-18/h3-10,14,18H,11-13H2,1-2H3
InChIKeyIQVPMSHPSMKSIK-UHFFFAOYSA-N
MW442.58 g/mol
LogP3.73
Rot. Bonds9

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

[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2-methylpropane-1-sulfonate (PubChem CID 53318123) has the molecular formula C19H22O6S3 and a molecular weight of 442.58 g/mol. Its IUPAC name is [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2-methylpropane-1-sulfonate.

Molecular Properties

Compound Name[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2-methylpropane-1-sulfonate
PubChem CID53318123
Molecular FormulaC19H22O6S3
Molecular Weight442.58 g/mol
Exact Mass442.06
IUPAC Name[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2-methylpropane-1-sulfonate
SMILESCC(C)CS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C19H22O6S3/c1-14(2)12-28(22,23)25-17-5-3-15(4-6-17)24-16-7-9-19(10-8-16)27(20,21)13-18-11-26-18/h3-10,14,18H,11-13H2,1-2H3
InChIKeyIQVPMSHPSMKSIK-UHFFFAOYSA-N
XLogP3.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.73
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] 2-methylpropane-1-sulfonate?
The IUPAC name of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2-methylpropane-1-sulfonate (CID 53318123) is [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2-methylpropane-1-sulfonate.
What is the SMILES notation for [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2-methylpropane-1-sulfonate?
The canonical SMILES for [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2-methylpropane-1-sulfonate is CC(C)CS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2-methylpropane-1-sulfonate?
The InChIKey is IQVPMSHPSMKSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6S3/c1-14(2)12-28(22,23)25-17-5-3-15(4-6-17)24-16-7-9-19(10-8-16)27(20,21)13-18-11-26-18/h3-10,14,18H,11-13H2,1-2H3.
What are the key properties of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2-methylpropane-1-sulfonate?
[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2-methylpropane-1-sulfonate has a molecular weight of 442.58 g/mol, XLogP of 3.73, 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] 2-methylpropane-1-sulfonate is sourced from PubChem (CID 53318123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).