methyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate

C15H13ClO5S — CID 34033429

IUPACmethyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate
SMILESCOC(=O)c1cccc(OS(=O)(=O)c2cc(Cl)ccc2C)c1
InChIInChI=1S/C15H13ClO5S/c1-10-6-7-12(16)9-14(10)22(18,19)21-13-5-3-4-11(8-13)15(17)20-2/h3-9H,1-2H3
InChIKeyAVIYKSMTTOHMGX-UHFFFAOYSA-N
MW340.78 g/mol
LogP3.20
Rot. Bonds4

About methyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate

methyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate (PubChem CID 34033429) has the molecular formula C15H13ClO5S and a molecular weight of 340.78 g/mol. Its IUPAC name is methyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate
PubChem CID34033429
Molecular FormulaC15H13ClO5S
Molecular Weight340.78 g/mol
Exact Mass340.02
IUPAC Namemethyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate
SMILESCOC(=O)c1cccc(OS(=O)(=O)c2cc(Cl)ccc2C)c1
InChIInChI=1S/C15H13ClO5S/c1-10-6-7-12(16)9-14(10)22(18,19)21-13-5-3-4-11(8-13)15(17)20-2/h3-9H,1-2H3
InChIKeyAVIYKSMTTOHMGX-UHFFFAOYSA-N
XLogP3.20
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.78
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2,5-difluorophenyl)sulfonyloxybenzoate
CID 29346545
methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
CID 31758187
(3,4-diaminophenyl) 5-chloro-2-methylbenzenesulfonate
CID 21493537
methyl 3-[4-(2-methoxy-2-oxoethyl)phenoxy]sulfonyl-4-methylbenzoate
CID 55565421
methyl 3-(3-methoxyphenoxy)sulfonylbenzoate
CID 31701900
methyl 3-(3-iodophenoxy)sulfonylbenzoate
CID 31758191
methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4-methylbenzoate
CID 100508321
(2-carbamoylphenyl) 5-chloro-2-methylbenzenesulfonate
CID 34031546
methyl 3-(2-amino-4-chlorophenoxy)benzoate
CID 26189305
methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate
CID 100509417
methyl 6-chloronaphthalene-2-carboxylate
CID 13384252
CID 59716384
CID 59716384

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate?
The IUPAC name of methyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate (CID 34033429) is methyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate.
What is the SMILES notation for methyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate?
The canonical SMILES for methyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate is COC(=O)c1cccc(OS(=O)(=O)c2cc(Cl)ccc2C)c1.
What is the InChIKey of methyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate?
The InChIKey is AVIYKSMTTOHMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO5S/c1-10-6-7-12(16)9-14(10)22(18,19)21-13-5-3-4-11(8-13)15(17)20-2/h3-9H,1-2H3.
What are the key properties of methyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate?
methyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate has a molecular weight of 340.78 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 34033429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).