methyl 3-dimethylphosphoryl-4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzoate

C16H13F5NO5PS — CID 167925604

IUPACmethyl 3-dimethylphosphoryl-4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(P(C)(C)=O)c1
InChIInChI=1S/C16H13F5NO5PS/c1-27-16(23)7-4-5-8(9(6-7)28(2,3)24)22-29(25,26)15-13(20)11(18)10(17)12(19)14(15)21/h4-6,22H,1-3H3
InChIKeyXXCSKNOVHDZEPJ-UHFFFAOYSA-N
MW457.31 g/mol
LogP3.22
Rot. Bonds5

About methyl 3-dimethylphosphoryl-4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzoate

methyl 3-dimethylphosphoryl-4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzoate (PubChem CID 167925604) has the molecular formula C16H13F5NO5PS and a molecular weight of 457.31 g/mol. Its IUPAC name is methyl 3-dimethylphosphoryl-4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-dimethylphosphoryl-4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzoate
PubChem CID167925604
Molecular FormulaC16H13F5NO5PS
Molecular Weight457.31 g/mol
Exact Mass457.02
IUPAC Namemethyl 3-dimethylphosphoryl-4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(P(C)(C)=O)c1
InChIInChI=1S/C16H13F5NO5PS/c1-27-16(23)7-4-5-8(9(6-7)28(2,3)24)22-29(25,26)15-13(20)11(18)10(17)12(19)14(15)21/h4-6,22H,1-3H3
InChIKeyXXCSKNOVHDZEPJ-UHFFFAOYSA-N
XLogP3.22
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(4-fluorophenyl)sulfonylamino]-3-methoxybenzoate
CID 18629030
methyl 3-[(2,6-difluorophenyl)sulfonylamino]-4-methylbenzoate
CID 2648322
methyl 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 807062
ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate
CID 144649558
methyl 4-fluoro-3-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 33492766
methyl 4-methoxy-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
CID 3408360
dimethyl 2-[(5-chloro-2-fluorophenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 4794038
methyl 3-[(2,5-dichlorophenyl)sulfamoyl]-4-fluorobenzoate
CID 95036267
methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 99816310
methyl 4-(carbamoylamino)-3-fluorobenzoate
CID 142338466
methyl 3-methyl-4-[(4-methylsulfonylphenyl)sulfonylamino]benzoate
CID 25469548
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050

Frequently Asked Questions

What is the IUPAC name of methyl 3-dimethylphosphoryl-4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 3-dimethylphosphoryl-4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzoate (CID 167925604) is methyl 3-dimethylphosphoryl-4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-dimethylphosphoryl-4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 3-dimethylphosphoryl-4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzoate is COC(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(P(C)(C)=O)c1.
What is the InChIKey of methyl 3-dimethylphosphoryl-4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzoate?
The InChIKey is XXCSKNOVHDZEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5NO5PS/c1-27-16(23)7-4-5-8(9(6-7)28(2,3)24)22-29(25,26)15-13(20)11(18)10(17)12(19)14(15)21/h4-6,22H,1-3H3.
What are the key properties of methyl 3-dimethylphosphoryl-4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzoate?
methyl 3-dimethylphosphoryl-4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzoate has a molecular weight of 457.31 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-dimethylphosphoryl-4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 167925604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).