4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid

C19H19ClO4S — CID 10948873

IUPAC4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CSc2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIInChI=1S/C19H19ClO4S/c20-14-1-3-15(4-2-14)24-16-5-7-17(8-6-16)25-13-19(18(21)22)9-11-23-12-10-19/h1-8H,9-13H2,(H,21,22)
InChIKeyQSJBEBMAIWSMAT-UHFFFAOYSA-N
MW378.88 g/mol
LogP5.11
Rot. Bonds6

About 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid

4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid (PubChem CID 10948873) has the molecular formula C19H19ClO4S and a molecular weight of 378.88 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid
PubChem CID10948873
Molecular FormulaC19H19ClO4S
Molecular Weight378.88 g/mol
Exact Mass378.07
IUPAC Name4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CSc2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIInChI=1S/C19H19ClO4S/c20-14-1-3-15(4-2-14)24-16-5-7-17(8-6-16)25-13-19(18(21)22)9-11-23-12-10-19/h1-8H,9-13H2,(H,21,22)
InChIKeyQSJBEBMAIWSMAT-UHFFFAOYSA-N
XLogP5.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.88
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid (CID 10948873) is 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid is O=C(O)C1(CSc2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1.
What is the InChIKey of 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid?
The InChIKey is QSJBEBMAIWSMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO4S/c20-14-1-3-15(4-2-14)24-16-5-7-17(8-6-16)25-13-19(18(21)22)9-11-23-12-10-19/h1-8H,9-13H2,(H,21,22).
What are the key properties of 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid?
4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid has a molecular weight of 378.88 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid is sourced from PubChem (CID 10948873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).