methyl 4,5-dimethyl-3-(2,4,6-trimethyl-3-methylsulfonylphenyl)pyrazole-1-sulfinate

C16H22N2O4S2 — CID 54440559

IUPACmethyl 4,5-dimethyl-3-(2,4,6-trimethyl-3-methylsulfonylphenyl)pyrazole-1-sulfinate
SMILESCOS(=O)n1nc(-c2c(C)cc(C)c(S(C)(=O)=O)c2C)c(C)c1C
InChIInChI=1S/C16H22N2O4S2/c1-9-8-10(2)16(24(7,20)21)12(4)14(9)15-11(3)13(5)18(17-15)23(19)22-6/h8H,1-7H3
InChIKeyWNUKOLKVUGYEDI-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.57
Rot. Bonds4

About methyl 4,5-dimethyl-3-(2,4,6-trimethyl-3-methylsulfonylphenyl)pyrazole-1-sulfinate

methyl 4,5-dimethyl-3-(2,4,6-trimethyl-3-methylsulfonylphenyl)pyrazole-1-sulfinate (PubChem CID 54440559) has the molecular formula C16H22N2O4S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is methyl 4,5-dimethyl-3-(2,4,6-trimethyl-3-methylsulfonylphenyl)pyrazole-1-sulfinate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-3-(2,4,6-trimethyl-3-methylsulfonylphenyl)pyrazole-1-sulfinate
PubChem CID54440559
Molecular FormulaC16H22N2O4S2
Molecular Weight370.50 g/mol
Exact Mass370.10
IUPAC Namemethyl 4,5-dimethyl-3-(2,4,6-trimethyl-3-methylsulfonylphenyl)pyrazole-1-sulfinate
SMILESCOS(=O)n1nc(-c2c(C)cc(C)c(S(C)(=O)=O)c2C)c(C)c1C
InChIInChI=1S/C16H22N2O4S2/c1-9-8-10(2)16(24(7,20)21)12(4)14(9)15-11(3)13(5)18(17-15)23(19)22-6/h8H,1-7H3
InChIKeyWNUKOLKVUGYEDI-UHFFFAOYSA-N
XLogP2.57
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-3-(2,4,6-trimethyl-3-methylsulfonylphenyl)pyrazole-1-sulfinate?
The IUPAC name of methyl 4,5-dimethyl-3-(2,4,6-trimethyl-3-methylsulfonylphenyl)pyrazole-1-sulfinate (CID 54440559) is methyl 4,5-dimethyl-3-(2,4,6-trimethyl-3-methylsulfonylphenyl)pyrazole-1-sulfinate.
What is the SMILES notation for methyl 4,5-dimethyl-3-(2,4,6-trimethyl-3-methylsulfonylphenyl)pyrazole-1-sulfinate?
The canonical SMILES for methyl 4,5-dimethyl-3-(2,4,6-trimethyl-3-methylsulfonylphenyl)pyrazole-1-sulfinate is COS(=O)n1nc(-c2c(C)cc(C)c(S(C)(=O)=O)c2C)c(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-3-(2,4,6-trimethyl-3-methylsulfonylphenyl)pyrazole-1-sulfinate?
The InChIKey is WNUKOLKVUGYEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S2/c1-9-8-10(2)16(24(7,20)21)12(4)14(9)15-11(3)13(5)18(17-15)23(19)22-6/h8H,1-7H3.
What are the key properties of methyl 4,5-dimethyl-3-(2,4,6-trimethyl-3-methylsulfonylphenyl)pyrazole-1-sulfinate?
methyl 4,5-dimethyl-3-(2,4,6-trimethyl-3-methylsulfonylphenyl)pyrazole-1-sulfinate has a molecular weight of 370.50 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-3-(2,4,6-trimethyl-3-methylsulfonylphenyl)pyrazole-1-sulfinate is sourced from PubChem (CID 54440559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).