methyl 4-(N,S-diphenylsulfonimidoyl)benzoate

C20H17NO3S — CID 162400715

IUPACmethyl 4-(N,S-diphenylsulfonimidoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=Nc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H17NO3S/c1-24-20(22)16-12-14-19(15-13-16)25(23,18-10-6-3-7-11-18)21-17-8-4-2-5-9-17/h2-15H,1H3
InChIKeyMAVLLNKOJDFRKZ-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.69
Rot. Bonds4

About methyl 4-(N,S-diphenylsulfonimidoyl)benzoate

methyl 4-(N,S-diphenylsulfonimidoyl)benzoate (PubChem CID 162400715) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is methyl 4-(N,S-diphenylsulfonimidoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(N,S-diphenylsulfonimidoyl)benzoate
PubChem CID162400715
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Namemethyl 4-(N,S-diphenylsulfonimidoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=Nc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H17NO3S/c1-24-20(22)16-12-14-19(15-13-16)25(23,18-10-6-3-7-11-18)21-17-8-4-2-5-9-17/h2-15H,1H3
InChIKeyMAVLLNKOJDFRKZ-UHFFFAOYSA-N
XLogP4.69
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(N,S-diphenylsulfonimidoyl)benzoate?
The IUPAC name of methyl 4-(N,S-diphenylsulfonimidoyl)benzoate (CID 162400715) is methyl 4-(N,S-diphenylsulfonimidoyl)benzoate.
What is the SMILES notation for methyl 4-(N,S-diphenylsulfonimidoyl)benzoate?
The canonical SMILES for methyl 4-(N,S-diphenylsulfonimidoyl)benzoate is COC(=O)c1ccc(S(=O)(=Nc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of methyl 4-(N,S-diphenylsulfonimidoyl)benzoate?
The InChIKey is MAVLLNKOJDFRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-24-20(22)16-12-14-19(15-13-16)25(23,18-10-6-3-7-11-18)21-17-8-4-2-5-9-17/h2-15H,1H3.
What are the key properties of methyl 4-(N,S-diphenylsulfonimidoyl)benzoate?
methyl 4-(N,S-diphenylsulfonimidoyl)benzoate has a molecular weight of 351.43 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(N,S-diphenylsulfonimidoyl)benzoate is sourced from PubChem (CID 162400715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).