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

C25H23ClO4S — CID 172688514

IUPAC4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]-2-phenyloxane-4-carboxylic acid
SMILESO=C(O)C1(CSc2ccc(Oc3ccc(Cl)cc3)cc2)CCOC(c2ccccc2)C1
InChIInChI=1S/C25H23ClO4S/c26-19-6-8-20(9-7-19)30-21-10-12-22(13-11-21)31-17-25(24(27)28)14-15-29-23(16-25)18-4-2-1-3-5-18/h1-13,23H,14-17H2,(H,27,28)
InChIKeyBIYDNQMMQATPIS-UHFFFAOYSA-N
MW454.98 g/mol
LogP6.85
Rot. Bonds7

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

4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]-2-phenyloxane-4-carboxylic acid (PubChem CID 172688514) has the molecular formula C25H23ClO4S and a molecular weight of 454.98 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]-2-phenyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]-2-phenyloxane-4-carboxylic acid
PubChem CID172688514
Molecular FormulaC25H23ClO4S
Molecular Weight454.98 g/mol
Exact Mass454.10
IUPAC Name4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]-2-phenyloxane-4-carboxylic acid
SMILESO=C(O)C1(CSc2ccc(Oc3ccc(Cl)cc3)cc2)CCOC(c2ccccc2)C1
InChIInChI=1S/C25H23ClO4S/c26-19-6-8-20(9-7-19)30-21-10-12-22(13-11-21)31-17-25(24(27)28)14-15-29-23(16-25)18-4-2-1-3-5-18/h1-13,23H,14-17H2,(H,27,28)
InChIKeyBIYDNQMMQATPIS-UHFFFAOYSA-N
XLogP6.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 56.85
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]-2-phenyloxane-4-carboxylic acid?
The IUPAC name of 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]-2-phenyloxane-4-carboxylic acid (CID 172688514) is 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]-2-phenyloxane-4-carboxylic acid.
What is the SMILES notation for 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]-2-phenyloxane-4-carboxylic acid?
The canonical SMILES for 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]-2-phenyloxane-4-carboxylic acid is O=C(O)C1(CSc2ccc(Oc3ccc(Cl)cc3)cc2)CCOC(c2ccccc2)C1.
What is the InChIKey of 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]-2-phenyloxane-4-carboxylic acid?
The InChIKey is BIYDNQMMQATPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClO4S/c26-19-6-8-20(9-7-19)30-21-10-12-22(13-11-21)31-17-25(24(27)28)14-15-29-23(16-25)18-4-2-1-3-5-18/h1-13,23H,14-17H2,(H,27,28).
What are the key properties of 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]-2-phenyloxane-4-carboxylic acid?
4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]-2-phenyloxane-4-carboxylic acid has a molecular weight of 454.98 g/mol, XLogP of 6.85, 7 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]-2-phenyloxane-4-carboxylic acid is sourced from PubChem (CID 172688514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).