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

C29H26F6O4S2 — CID 162001951

IUPACbis(difluoromethane);(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.FCF.FCF
InChIInChI=1S/C27H22F2O4S2.2CH2F2/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;2*2-1-3/h3-17,34H,1-2H3;2*1H2
InChIKeyYSIHMGFJSAWACO-UHFFFAOYSA-N
MW616.65 g/mol
LogP9.09
Rot. Bonds8

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

bis(difluoromethane);(4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate (PubChem CID 162001951) has the molecular formula C29H26F6O4S2 and a molecular weight of 616.65 g/mol. Its IUPAC name is bis(difluoromethane);(4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate.

Molecular Properties

Compound Namebis(difluoromethane);(4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate
PubChem CID162001951
Molecular FormulaC29H26F6O4S2
Molecular Weight616.65 g/mol
Exact Mass616.12
IUPAC Namebis(difluoromethane);(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.FCF.FCF
InChIInChI=1S/C27H22F2O4S2.2CH2F2/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;2*2-1-3/h3-17,34H,1-2H3;2*1H2
InChIKeyYSIHMGFJSAWACO-UHFFFAOYSA-N
XLogP9.09
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(difluoromethane);(4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate?
The IUPAC name of bis(difluoromethane);(4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate (CID 162001951) is bis(difluoromethane);(4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate.
What is the SMILES notation for bis(difluoromethane);(4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate?
The canonical SMILES for bis(difluoromethane);(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.FCF.FCF.
What is the InChIKey of bis(difluoromethane);(4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate?
The InChIKey is YSIHMGFJSAWACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2O4S2.2CH2F2/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;2*2-1-3/h3-17,34H,1-2H3;2*1H2.
What are the key properties of bis(difluoromethane);(4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate?
bis(difluoromethane);(4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate has a molecular weight of 616.65 g/mol, XLogP of 9.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(difluoromethane);(4-methoxyphenyl) 4-[4-[difluoro-(4-methyl-3-sulfanylphenyl)methyl]phenoxy]benzenesulfinate is sourced from PubChem (CID 162001951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).