[4-(4-fluorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate

C19H19FO4S — CID 67581744

IUPAC[4-(4-fluorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate
SMILESO=C(OCSc1ccc(Oc2ccc(F)cc2)cc1)C1CCOCC1
InChIInChI=1S/C19H19FO4S/c20-15-1-3-16(4-2-15)24-17-5-7-18(8-6-17)25-13-23-19(21)14-9-11-22-12-10-14/h1-8,14H,9-13H2
InChIKeyMINNYZUJAWXZEZ-UHFFFAOYSA-N
MW362.42 g/mol
LogP4.64
Rot. Bonds6

About [4-(4-fluorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate

[4-(4-fluorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate (PubChem CID 67581744) has the molecular formula C19H19FO4S and a molecular weight of 362.42 g/mol. Its IUPAC name is [4-(4-fluorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate.

Molecular Properties

Compound Name[4-(4-fluorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate
PubChem CID67581744
Molecular FormulaC19H19FO4S
Molecular Weight362.42 g/mol
Exact Mass362.10
IUPAC Name[4-(4-fluorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate
SMILESO=C(OCSc1ccc(Oc2ccc(F)cc2)cc1)C1CCOCC1
InChIInChI=1S/C19H19FO4S/c20-15-1-3-16(4-2-15)24-17-5-7-18(8-6-17)25-13-23-19(21)14-9-11-22-12-10-14/h1-8,14H,9-13H2
InChIKeyMINNYZUJAWXZEZ-UHFFFAOYSA-N
XLogP4.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate?
The IUPAC name of [4-(4-fluorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate (CID 67581744) is [4-(4-fluorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate.
What is the SMILES notation for [4-(4-fluorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate?
The canonical SMILES for [4-(4-fluorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate is O=C(OCSc1ccc(Oc2ccc(F)cc2)cc1)C1CCOCC1.
What is the InChIKey of [4-(4-fluorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate?
The InChIKey is MINNYZUJAWXZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO4S/c20-15-1-3-16(4-2-15)24-17-5-7-18(8-6-17)25-13-23-19(21)14-9-11-22-12-10-14/h1-8,14H,9-13H2.
What are the key properties of [4-(4-fluorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate?
[4-(4-fluorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate has a molecular weight of 362.42 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate is sourced from PubChem (CID 67581744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).