2-[(3-phenoxyphenyl)methylsulfanyl]benzoic acid

C20H16O3S — CID 91970423

IUPAC2-[(3-phenoxyphenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H16O3S/c21-20(22)18-11-4-5-12-19(18)24-14-15-7-6-10-17(13-15)23-16-8-2-1-3-9-16/h1-13H,14H2,(H,21,22)
InChIKeyHTWSVHDLSTVTQZ-UHFFFAOYSA-N
MW336.41 g/mol
LogP5.47
Rot. Bonds6

About 2-[(3-phenoxyphenyl)methylsulfanyl]benzoic acid

2-[(3-phenoxyphenyl)methylsulfanyl]benzoic acid (PubChem CID 91970423) has the molecular formula C20H16O3S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-[(3-phenoxyphenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-phenoxyphenyl)methylsulfanyl]benzoic acid
PubChem CID91970423
Molecular FormulaC20H16O3S
Molecular Weight336.41 g/mol
Exact Mass336.08
IUPAC Name2-[(3-phenoxyphenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H16O3S/c21-20(22)18-11-4-5-12-19(18)24-14-15-7-6-10-17(13-15)23-16-8-2-1-3-9-16/h1-13H,14H2,(H,21,22)
InChIKeyHTWSVHDLSTVTQZ-UHFFFAOYSA-N
XLogP5.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.41
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-phenoxyphenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(3-phenoxyphenyl)methylsulfanyl]benzoic acid (CID 91970423) is 2-[(3-phenoxyphenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(3-phenoxyphenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(3-phenoxyphenyl)methylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-[(3-phenoxyphenyl)methylsulfanyl]benzoic acid?
The InChIKey is HTWSVHDLSTVTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O3S/c21-20(22)18-11-4-5-12-19(18)24-14-15-7-6-10-17(13-15)23-16-8-2-1-3-9-16/h1-13H,14H2,(H,21,22).
What are the key properties of 2-[(3-phenoxyphenyl)methylsulfanyl]benzoic acid?
2-[(3-phenoxyphenyl)methylsulfanyl]benzoic acid has a molecular weight of 336.41 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-phenoxyphenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 91970423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).