2-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid

C19H19ClO4S — CID 15523516

IUPAC2-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid
SMILESO=C(O)C1CCOC(CSc2ccc(Oc3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C19H19ClO4S/c20-14-1-3-15(4-2-14)24-16-5-7-18(8-6-16)25-12-17-11-13(19(21)22)9-10-23-17/h1-8,13,17H,9-12H2,(H,21,22)
InChIKeyWHZCZMHKKBTFOM-UHFFFAOYSA-N
MW378.88 g/mol
LogP5.10
Rot. Bonds6

About 2-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid

2-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid (PubChem CID 15523516) has the molecular formula C19H19ClO4S and a molecular weight of 378.88 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid
PubChem CID15523516
Molecular FormulaC19H19ClO4S
Molecular Weight378.88 g/mol
Exact Mass378.07
IUPAC Name2-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid
SMILESO=C(O)C1CCOC(CSc2ccc(Oc3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C19H19ClO4S/c20-14-1-3-15(4-2-14)24-16-5-7-18(8-6-16)25-12-17-11-13(19(21)22)9-10-23-17/h1-8,13,17H,9-12H2,(H,21,22)
InChIKeyWHZCZMHKKBTFOM-UHFFFAOYSA-N
XLogP5.10
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 ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid?
The IUPAC name of 2-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid (CID 15523516) is 2-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid?
The canonical SMILES for 2-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid is O=C(O)C1CCOC(CSc2ccc(Oc3ccc(Cl)cc3)cc2)C1.
What is the InChIKey of 2-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid?
The InChIKey is WHZCZMHKKBTFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO4S/c20-14-1-3-15(4-2-14)24-16-5-7-18(8-6-16)25-12-17-11-13(19(21)22)9-10-23-17/h1-8,13,17H,9-12H2,(H,21,22).
What are the key properties of 2-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid?
2-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid has a molecular weight of 378.88 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid is sourced from PubChem (CID 15523516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).