methyl 4-chloro-2-[2-[(4-chloro-2-hydroxybenzoyl)amino]phenyl]sulfonyloxybenzoate

C21H15Cl2NO7S — CID 59759944

IUPACmethyl 4-chloro-2-[2-[(4-chloro-2-hydroxybenzoyl)amino]phenyl]sulfonyloxybenzoate
SMILESCOC(=O)c1ccc(Cl)cc1OS(=O)(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1O
InChIInChI=1S/C21H15Cl2NO7S/c1-30-21(27)15-9-7-13(23)11-18(15)31-32(28,29)19-5-3-2-4-16(19)24-20(26)14-8-6-12(22)10-17(14)25/h2-11,25H,1H3,(H,24,26)
InChIKeyXRHZEWXTMPMSNC-UHFFFAOYSA-N
MW496.32 g/mol
LogP4.51
Rot. Bonds6

About methyl 4-chloro-2-[2-[(4-chloro-2-hydroxybenzoyl)amino]phenyl]sulfonyloxybenzoate

methyl 4-chloro-2-[2-[(4-chloro-2-hydroxybenzoyl)amino]phenyl]sulfonyloxybenzoate (PubChem CID 59759944) has the molecular formula C21H15Cl2NO7S and a molecular weight of 496.32 g/mol. Its IUPAC name is methyl 4-chloro-2-[2-[(4-chloro-2-hydroxybenzoyl)amino]phenyl]sulfonyloxybenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[2-[(4-chloro-2-hydroxybenzoyl)amino]phenyl]sulfonyloxybenzoate
PubChem CID59759944
Molecular FormulaC21H15Cl2NO7S
Molecular Weight496.32 g/mol
Exact Mass494.99
IUPAC Namemethyl 4-chloro-2-[2-[(4-chloro-2-hydroxybenzoyl)amino]phenyl]sulfonyloxybenzoate
SMILESCOC(=O)c1ccc(Cl)cc1OS(=O)(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1O
InChIInChI=1S/C21H15Cl2NO7S/c1-30-21(27)15-9-7-13(23)11-18(15)31-32(28,29)19-5-3-2-4-16(19)24-20(26)14-8-6-12(22)10-17(14)25/h2-11,25H,1H3,(H,24,26)
InChIKeyXRHZEWXTMPMSNC-UHFFFAOYSA-N
XLogP4.51
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.32
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(5-chloro-2-methoxyphenyl)-2-hydroxybenzamide
CID 29286691
2-[(4-chloro-2-fluorobenzoyl)amino]benzenesulfonyl fluoride
CID 116813961
2-[(2-hydroxy-4-methylbenzoyl)amino]benzenesulfonyl fluoride
CID 116813960
methyl 2-[(2-bromo-4-chlorobenzoyl)amino]benzoate
CID 103763170
methyl 2-[(5-chloro-2-methylbenzoyl)amino]benzoate
CID 115532221
methyl 3-[(2,4-dichlorobenzoyl)amino]-2-hydroxybenzoate
CID 108745807
methyl 2-[(4-chloro-2-hydroxybenzoyl)amino]thiophene-3-carboxylate
CID 167763040
N-[2-(1-bromoethyl)phenyl]-4-chloro-2-hydroxybenzamide
CID 114315522
4-chloro-N-(2,4-dibromo-5-methoxyphenyl)-2-hydroxybenzamide
CID 103414724
methyl 4-[(2-methylphenyl)carbamoylamino]-2-(2-methylphenyl)sulfonyloxybenzoate
CID 168860631
methyl 2-[(2,5-dichlorophenyl)carbamoyl]benzoate
CID 108785394
2,5-dichloro-N-[2-(dimethylsulfamoyl)phenyl]benzamide
CID 55984214

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[2-[(4-chloro-2-hydroxybenzoyl)amino]phenyl]sulfonyloxybenzoate?
The IUPAC name of methyl 4-chloro-2-[2-[(4-chloro-2-hydroxybenzoyl)amino]phenyl]sulfonyloxybenzoate (CID 59759944) is methyl 4-chloro-2-[2-[(4-chloro-2-hydroxybenzoyl)amino]phenyl]sulfonyloxybenzoate.
What is the SMILES notation for methyl 4-chloro-2-[2-[(4-chloro-2-hydroxybenzoyl)amino]phenyl]sulfonyloxybenzoate?
The canonical SMILES for methyl 4-chloro-2-[2-[(4-chloro-2-hydroxybenzoyl)amino]phenyl]sulfonyloxybenzoate is COC(=O)c1ccc(Cl)cc1OS(=O)(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1O.
What is the InChIKey of methyl 4-chloro-2-[2-[(4-chloro-2-hydroxybenzoyl)amino]phenyl]sulfonyloxybenzoate?
The InChIKey is XRHZEWXTMPMSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2NO7S/c1-30-21(27)15-9-7-13(23)11-18(15)31-32(28,29)19-5-3-2-4-16(19)24-20(26)14-8-6-12(22)10-17(14)25/h2-11,25H,1H3,(H,24,26).
What are the key properties of methyl 4-chloro-2-[2-[(4-chloro-2-hydroxybenzoyl)amino]phenyl]sulfonyloxybenzoate?
methyl 4-chloro-2-[2-[(4-chloro-2-hydroxybenzoyl)amino]phenyl]sulfonyloxybenzoate has a molecular weight of 496.32 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[2-[(4-chloro-2-hydroxybenzoyl)amino]phenyl]sulfonyloxybenzoate is sourced from PubChem (CID 59759944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).