2-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylmethyl]thiirane

C16H13F3O4S2 — CID 70692840

IUPAC2-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylmethyl]thiirane
SMILESO=S(=O)(CC1CS1)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C16H13F3O4S2/c17-16(18,19)23-13-3-1-11(2-4-13)22-12-5-7-15(8-6-12)25(20,21)10-14-9-24-14/h1-8,14H,9-10H2
InChIKeyRMRUTHBBMQENKJ-UHFFFAOYSA-N
MW390.40 g/mol
LogP4.27
Rot. Bonds6

About 2-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylmethyl]thiirane

2-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylmethyl]thiirane (PubChem CID 70692840) has the molecular formula C16H13F3O4S2 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylmethyl]thiirane.

Molecular Properties

Compound Name2-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylmethyl]thiirane
PubChem CID70692840
Molecular FormulaC16H13F3O4S2
Molecular Weight390.40 g/mol
Exact Mass390.02
IUPAC Name2-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylmethyl]thiirane
SMILESO=S(=O)(CC1CS1)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C16H13F3O4S2/c17-16(18,19)23-13-3-1-11(2-4-13)22-12-5-7-15(8-6-12)25(20,21)10-14-9-24-14/h1-8,14H,9-10H2
InChIKeyRMRUTHBBMQENKJ-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.27
H-Bond Donors ≤ 50
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 2-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylmethyl]thiirane?
The IUPAC name of 2-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylmethyl]thiirane (CID 70692840) is 2-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylmethyl]thiirane.
What is the SMILES notation for 2-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylmethyl]thiirane?
The canonical SMILES for 2-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylmethyl]thiirane is O=S(=O)(CC1CS1)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylmethyl]thiirane?
The InChIKey is RMRUTHBBMQENKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O4S2/c17-16(18,19)23-13-3-1-11(2-4-13)22-12-5-7-15(8-6-12)25(20,21)10-14-9-24-14/h1-8,14H,9-10H2.
What are the key properties of 2-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylmethyl]thiirane?
2-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylmethyl]thiirane has a molecular weight of 390.40 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylmethyl]thiirane is sourced from PubChem (CID 70692840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).