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

C21H23ClO4S — CID 15434970

IUPACethyl 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylate
SMILESCCOC(=O)C1(CSc2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIInChI=1S/C21H23ClO4S/c1-2-25-20(23)21(11-13-24-14-12-21)15-27-19-9-7-18(8-10-19)26-17-5-3-16(22)4-6-17/h3-10H,2,11-15H2,1H3
InChIKeyONNIWOWXGNHKCB-UHFFFAOYSA-N
MW406.93 g/mol
LogP5.58
Rot. Bonds7

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

ethyl 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylate (PubChem CID 15434970) has the molecular formula C21H23ClO4S and a molecular weight of 406.93 g/mol. Its IUPAC name is ethyl 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylate
PubChem CID15434970
Molecular FormulaC21H23ClO4S
Molecular Weight406.93 g/mol
Exact Mass406.10
IUPAC Nameethyl 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylate
SMILESCCOC(=O)C1(CSc2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIInChI=1S/C21H23ClO4S/c1-2-25-20(23)21(11-13-24-14-12-21)15-27-19-9-7-18(8-10-19)26-17-5-3-16(22)4-6-17/h3-10H,2,11-15H2,1H3
InChIKeyONNIWOWXGNHKCB-UHFFFAOYSA-N
XLogP5.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.93
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylate?
The IUPAC name of ethyl 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylate (CID 15434970) is ethyl 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylate?
The canonical SMILES for ethyl 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylate is CCOC(=O)C1(CSc2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1.
What is the InChIKey of ethyl 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylate?
The InChIKey is ONNIWOWXGNHKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO4S/c1-2-25-20(23)21(11-13-24-14-12-21)15-27-19-9-7-18(8-10-19)26-17-5-3-16(22)4-6-17/h3-10H,2,11-15H2,1H3.
What are the key properties of ethyl 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylate?
ethyl 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylate has a molecular weight of 406.93 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylate is sourced from PubChem (CID 15434970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).