(4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate

C27H22F2O4S2 — CID 18737065

IUPAC(4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate
SMILESCOc1ccc(OS(=O)c2ccc(Oc3ccc(C(F)(F)c4ccc(C)c(S)c4)cc3)cc2)cc1
InChIInChI=1S/C27H22F2O4S2/c1-18-3-4-20(17-26(18)34)27(28,29)19-5-7-22(8-6-19)32-23-13-15-25(16-14-23)35(30)33-24-11-9-21(31-2)10-12-24/h3-17,34H,1-2H3
InChIKeyPLWYIYULJIAWCI-UHFFFAOYSA-N
MW512.60 g/mol
LogP7.33
Rot. Bonds8

About (4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate

(4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate (PubChem CID 18737065) has the molecular formula C27H22F2O4S2 and a molecular weight of 512.60 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate
PubChem CID18737065
Molecular FormulaC27H22F2O4S2
Molecular Weight512.60 g/mol
Exact Mass512.09
IUPAC Name(4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate
SMILESCOc1ccc(OS(=O)c2ccc(Oc3ccc(C(F)(F)c4ccc(C)c(S)c4)cc3)cc2)cc1
InChIInChI=1S/C27H22F2O4S2/c1-18-3-4-20(17-26(18)34)27(28,29)19-5-7-22(8-6-19)32-23-13-15-25(16-14-23)35(30)33-24-11-9-21(31-2)10-12-24/h3-17,34H,1-2H3
InChIKeyPLWYIYULJIAWCI-UHFFFAOYSA-N
XLogP7.33
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-Methylphenyl) 4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzenesulfinate
CID 18683142
5-[Difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol
CID 20681724
1-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene
CID 58750606
[4-[(2-Methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate;phenylsulfanylbenzene
CID 87828384
Bis(difluoromethane);5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol
CID 91015101
1-[Difluoro-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]methyl]-4-methylbenzene
CID 117984236
5-(4-Methylphenyl)-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]benzenesulfonic acid
CID 118860155
4-[4-[(4-Butan-2-ylphenyl)methoxy]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate
CID 123780013
4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzenesulfinate
CID 132237494
Tris(4-fluorophenyl)methyl 4-ethoxybenzenesulfonate
CID 139948121
CID 160628297
CID 160628297
Bis(difluoromethane);(4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate
CID 162001951

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate?
The IUPAC name of (4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate (CID 18737065) is (4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate.
What is the SMILES notation for (4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate?
The canonical SMILES for (4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate is COc1ccc(OS(=O)c2ccc(Oc3ccc(C(F)(F)c4ccc(C)c(S)c4)cc3)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate?
The InChIKey is PLWYIYULJIAWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2O4S2/c1-18-3-4-20(17-26(18)34)27(28,29)19-5-7-22(8-6-19)32-23-13-15-25(16-14-23)35(30)33-24-11-9-21(31-2)10-12-24/h3-17,34H,1-2H3.
What are the key properties of (4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate?
(4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate has a molecular weight of 512.60 g/mol, XLogP of 7.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate is sourced from PubChem (CID 18737065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).