6-(methoxymethoxy)-3-phenyl-2-(phenylsulfanylmethyl)benzoic acid

C22H20O4S — CID 59467096

IUPAC6-(methoxymethoxy)-3-phenyl-2-(phenylsulfanylmethyl)benzoic acid
SMILESCOCOc1ccc(-c2ccccc2)c(CSc2ccccc2)c1C(=O)O
InChIInChI=1S/C22H20O4S/c1-25-15-26-20-13-12-18(16-8-4-2-5-9-16)19(21(20)22(23)24)14-27-17-10-6-3-7-11-17/h2-13H,14-15H2,1H3,(H,23,24)
InChIKeySPEQVHUIVRNCTP-UHFFFAOYSA-N
MW380.47 g/mol
LogP5.33
Rot. Bonds8

About 6-(methoxymethoxy)-3-phenyl-2-(phenylsulfanylmethyl)benzoic acid

6-(methoxymethoxy)-3-phenyl-2-(phenylsulfanylmethyl)benzoic acid (PubChem CID 59467096) has the molecular formula C22H20O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is 6-(methoxymethoxy)-3-phenyl-2-(phenylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name6-(methoxymethoxy)-3-phenyl-2-(phenylsulfanylmethyl)benzoic acid
PubChem CID59467096
Molecular FormulaC22H20O4S
Molecular Weight380.47 g/mol
Exact Mass380.11
IUPAC Name6-(methoxymethoxy)-3-phenyl-2-(phenylsulfanylmethyl)benzoic acid
SMILESCOCOc1ccc(-c2ccccc2)c(CSc2ccccc2)c1C(=O)O
InChIInChI=1S/C22H20O4S/c1-25-15-26-20-13-12-18(16-8-4-2-5-9-16)19(21(20)22(23)24)14-27-17-10-6-3-7-11-17/h2-13H,14-15H2,1H3,(H,23,24)
InChIKeySPEQVHUIVRNCTP-UHFFFAOYSA-N
XLogP5.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethoxy)-3-phenyl-2-(phenylsulfanylmethyl)benzoic acid?
The IUPAC name of 6-(methoxymethoxy)-3-phenyl-2-(phenylsulfanylmethyl)benzoic acid (CID 59467096) is 6-(methoxymethoxy)-3-phenyl-2-(phenylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 6-(methoxymethoxy)-3-phenyl-2-(phenylsulfanylmethyl)benzoic acid?
The canonical SMILES for 6-(methoxymethoxy)-3-phenyl-2-(phenylsulfanylmethyl)benzoic acid is COCOc1ccc(-c2ccccc2)c(CSc2ccccc2)c1C(=O)O.
What is the InChIKey of 6-(methoxymethoxy)-3-phenyl-2-(phenylsulfanylmethyl)benzoic acid?
The InChIKey is SPEQVHUIVRNCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4S/c1-25-15-26-20-13-12-18(16-8-4-2-5-9-16)19(21(20)22(23)24)14-27-17-10-6-3-7-11-17/h2-13H,14-15H2,1H3,(H,23,24).
What are the key properties of 6-(methoxymethoxy)-3-phenyl-2-(phenylsulfanylmethyl)benzoic acid?
6-(methoxymethoxy)-3-phenyl-2-(phenylsulfanylmethyl)benzoic acid has a molecular weight of 380.47 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethoxy)-3-phenyl-2-(phenylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 59467096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).