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

C19H19ClO4S — CID 67581863

IUPAC[4-(4-chlorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate
SMILESO=C(OCSc1ccc(Oc2ccc(Cl)cc2)cc1)C1CCOCC1
InChIInChI=1S/C19H19ClO4S/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
InChIKeyYANIXMQHAODONY-UHFFFAOYSA-N
MW378.88 g/mol
LogP5.15
Rot. Bonds6

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

[4-(4-chlorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate (PubChem CID 67581863) has the molecular formula C19H19ClO4S and a molecular weight of 378.88 g/mol. Its IUPAC name is [4-(4-chlorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate.

Molecular Properties

Compound Name[4-(4-chlorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate
PubChem CID67581863
Molecular FormulaC19H19ClO4S
Molecular Weight378.88 g/mol
Exact Mass378.07
IUPAC Name[4-(4-chlorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate
SMILESO=C(OCSc1ccc(Oc2ccc(Cl)cc2)cc1)C1CCOCC1
InChIInChI=1S/C19H19ClO4S/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
InChIKeyYANIXMQHAODONY-UHFFFAOYSA-N
XLogP5.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.88
LogP ≤ 55.15
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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Related Compounds

[4-(4-fluorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate
CID 67581744
2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone
CID 104693415
4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane
CID 139746766
(4-chlorophenyl)sulfanylmethyl 4-methoxybenzoate
CID 134113998
2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine
CID 66144366
4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]piperidine
CID 139746775
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] oxane-4-carboxylate
CID 55375062
ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride
CID 6461141
4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]-2-phenyloxane-4-carboxylic acid
CID 172688514
1-O-(4-chlorophenyl) 4-O-ethyl piperidine-1,4-dicarboxylate
CID 127548047
S-[4-(4-chlorophenoxy)phenyl]thiohydroxylamine
CID 143260903
(4-ethylsulfanylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 58649395

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate?
The IUPAC name of [4-(4-chlorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate (CID 67581863) is [4-(4-chlorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate.
What is the SMILES notation for [4-(4-chlorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate?
The canonical SMILES for [4-(4-chlorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate is O=C(OCSc1ccc(Oc2ccc(Cl)cc2)cc1)C1CCOCC1.
What is the InChIKey of [4-(4-chlorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate?
The InChIKey is YANIXMQHAODONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO4S/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-chlorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate?
[4-(4-chlorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate has a molecular weight of 378.88 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate is sourced from PubChem (CID 67581863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).