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

C16H16O4S2 — CID 15941413

IUPAC[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanol
SMILESO=S(=O)(CC1CS1)c1ccc(Oc2ccc(CO)cc2)cc1
InChIInChI=1S/C16H16O4S2/c17-9-12-1-3-13(4-2-12)20-14-5-7-16(8-6-14)22(18,19)11-15-10-21-15/h1-8,15,17H,9-11H2
InChIKeyBGRGANYQQMRQLM-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.86
Rot. Bonds6

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

[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanol (PubChem CID 15941413) has the molecular formula C16H16O4S2 and a molecular weight of 336.43 g/mol. Its IUPAC name is [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanol.

Molecular Properties

Compound Name[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanol
PubChem CID15941413
Molecular FormulaC16H16O4S2
Molecular Weight336.43 g/mol
Exact Mass336.05
IUPAC Name[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanol
SMILESO=S(=O)(CC1CS1)c1ccc(Oc2ccc(CO)cc2)cc1
InChIInChI=1S/C16H16O4S2/c17-9-12-1-3-13(4-2-12)20-14-5-7-16(8-6-14)22(18,19)11-15-10-21-15/h1-8,15,17H,9-11H2
InChIKeyBGRGANYQQMRQLM-UHFFFAOYSA-N
XLogP2.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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]methanol?
The IUPAC name of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanol (CID 15941413) is [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanol.
What is the SMILES notation for [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanol?
The canonical SMILES for [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanol is O=S(=O)(CC1CS1)c1ccc(Oc2ccc(CO)cc2)cc1.
What is the InChIKey of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanol?
The InChIKey is BGRGANYQQMRQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S2/c17-9-12-1-3-13(4-2-12)20-14-5-7-16(8-6-14)22(18,19)11-15-10-21-15/h1-8,15,17H,9-11H2.
What are the key properties of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanol?
[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanol has a molecular weight of 336.43 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanol is sourced from PubChem (CID 15941413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).