methyl 4-(5-methyl-2-methylsulfonylphenoxy)-2-(pentafluoro-λ6-sulfanyl)benzenesulfinate

C15H15F5O5S3 — CID 141135700

IUPACmethyl 4-(5-methyl-2-methylsulfonylphenoxy)-2-(pentafluoro-λ6-sulfanyl)benzenesulfinate
SMILESCOS(=O)c1ccc(Oc2cc(C)ccc2S(C)(=O)=O)cc1S(F)(F)(F)(F)F
InChIInChI=1S/C15H15F5O5S3/c1-10-4-7-14(27(3,22)23)12(8-10)25-11-5-6-13(26(21)24-2)15(9-11)28(16,17,18,19)20/h4-9H,1-3H3
InChIKeyWXGZMZDMCYYCBJ-UHFFFAOYSA-N
MW466.47 g/mol
LogP5.52
Rot. Bonds6

About methyl 4-(5-methyl-2-methylsulfonylphenoxy)-2-(pentafluoro-λ6-sulfanyl)benzenesulfinate

methyl 4-(5-methyl-2-methylsulfonylphenoxy)-2-(pentafluoro-λ6-sulfanyl)benzenesulfinate (PubChem CID 141135700) has the molecular formula C15H15F5O5S3 and a molecular weight of 466.47 g/mol. Its IUPAC name is methyl 4-(5-methyl-2-methylsulfonylphenoxy)-2-(pentafluoro-λ6-sulfanyl)benzenesulfinate.

Molecular Properties

Compound Namemethyl 4-(5-methyl-2-methylsulfonylphenoxy)-2-(pentafluoro-λ6-sulfanyl)benzenesulfinate
PubChem CID141135700
Molecular FormulaC15H15F5O5S3
Molecular Weight466.47 g/mol
Exact Mass466.00
IUPAC Namemethyl 4-(5-methyl-2-methylsulfonylphenoxy)-2-(pentafluoro-λ6-sulfanyl)benzenesulfinate
SMILESCOS(=O)c1ccc(Oc2cc(C)ccc2S(C)(=O)=O)cc1S(F)(F)(F)(F)F
InChIInChI=1S/C15H15F5O5S3/c1-10-4-7-14(27(3,22)23)12(8-10)25-11-5-6-13(26(21)24-2)15(9-11)28(16,17,18,19)20/h4-9H,1-3H3
InChIKeyWXGZMZDMCYYCBJ-UHFFFAOYSA-N
XLogP5.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.47
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-4-methyl-1-methylsulfonylbenzene
CID 23546847
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide
CID 11584810
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide;hydrochloride
CID 131727142
2-methoxy-4-methylbenzenesulfonyl fluoride
CID 141209179
methyl 5-methyl-2-(4-methylsulfonylphenoxy)benzenesulfonate
CID 159087362
1,5-dimethyl-2-(4-methylphenoxy)-3-methylsulfonylbenzene
CID 123756567
N-ethyl-4-methyl-2-(3-methylphenoxy)benzenesulfonamide
CID 10804527
1-(2-methoxyethoxy)-4-methyl-2-methylsulfonylbenzene
CID 58551231
2-amino-4-(2-bromo-4-methylphenoxy)benzenesulfonamide
CID 79467353
4-(2-chlorophenoxy)-1-methylsulfonyl-2-(trifluoromethyl)benzene
CID 173140895
4-(4-fluorophenoxy)-2-methyl-5-methylsulfonylbenzoic acid
CID 21463773
4-methoxy-1-methyl-2-methylsulfonylbenzene
CID 20773204

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methyl-2-methylsulfonylphenoxy)-2-(pentafluoro-λ6-sulfanyl)benzenesulfinate?
The IUPAC name of methyl 4-(5-methyl-2-methylsulfonylphenoxy)-2-(pentafluoro-λ6-sulfanyl)benzenesulfinate (CID 141135700) is methyl 4-(5-methyl-2-methylsulfonylphenoxy)-2-(pentafluoro-λ6-sulfanyl)benzenesulfinate.
What is the SMILES notation for methyl 4-(5-methyl-2-methylsulfonylphenoxy)-2-(pentafluoro-λ6-sulfanyl)benzenesulfinate?
The canonical SMILES for methyl 4-(5-methyl-2-methylsulfonylphenoxy)-2-(pentafluoro-λ6-sulfanyl)benzenesulfinate is COS(=O)c1ccc(Oc2cc(C)ccc2S(C)(=O)=O)cc1S(F)(F)(F)(F)F.
What is the InChIKey of methyl 4-(5-methyl-2-methylsulfonylphenoxy)-2-(pentafluoro-λ6-sulfanyl)benzenesulfinate?
The InChIKey is WXGZMZDMCYYCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F5O5S3/c1-10-4-7-14(27(3,22)23)12(8-10)25-11-5-6-13(26(21)24-2)15(9-11)28(16,17,18,19)20/h4-9H,1-3H3.
What are the key properties of methyl 4-(5-methyl-2-methylsulfonylphenoxy)-2-(pentafluoro-λ6-sulfanyl)benzenesulfinate?
methyl 4-(5-methyl-2-methylsulfonylphenoxy)-2-(pentafluoro-λ6-sulfanyl)benzenesulfinate has a molecular weight of 466.47 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methyl-2-methylsulfonylphenoxy)-2-(pentafluoro-λ6-sulfanyl)benzenesulfinate is sourced from PubChem (CID 141135700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).