(5-chloro-2-methoxyphenyl)methyl 4-chloro-3-methylsulfonylbenzoate

C16H14Cl2O5S — CID 27529077

IUPAC(5-chloro-2-methoxyphenyl)methyl 4-chloro-3-methylsulfonylbenzoate
SMILESCOc1ccc(Cl)cc1COC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C16H14Cl2O5S/c1-22-14-6-4-12(17)7-11(14)9-23-16(19)10-3-5-13(18)15(8-10)24(2,20)21/h3-8H,9H2,1-2H3
InChIKeyMYBYDODKESAHPN-UHFFFAOYSA-N
MW389.26 g/mol
LogP3.76
Rot. Bonds5

About (5-chloro-2-methoxyphenyl)methyl 4-chloro-3-methylsulfonylbenzoate

(5-chloro-2-methoxyphenyl)methyl 4-chloro-3-methylsulfonylbenzoate (PubChem CID 27529077) has the molecular formula C16H14Cl2O5S and a molecular weight of 389.26 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)methyl 4-chloro-3-methylsulfonylbenzoate.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)methyl 4-chloro-3-methylsulfonylbenzoate
PubChem CID27529077
Molecular FormulaC16H14Cl2O5S
Molecular Weight389.26 g/mol
Exact Mass387.99
IUPAC Name(5-chloro-2-methoxyphenyl)methyl 4-chloro-3-methylsulfonylbenzoate
SMILESCOc1ccc(Cl)cc1COC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C16H14Cl2O5S/c1-22-14-6-4-12(17)7-11(14)9-23-16(19)10-3-5-13(18)15(8-10)24(2,20)21/h3-8H,9H2,1-2H3
InChIKeyMYBYDODKESAHPN-UHFFFAOYSA-N
XLogP3.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloro-2-methoxyphenyl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 27478473
(5-chloro-2-methoxyphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731766
(5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 41117889
(2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate
CID 8955135
(5-chloro-2-methoxyphenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125528
(2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate
CID 78996965
(4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate
CID 41423522
(2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 2078973
4-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-(methylsulfamoyl)benzamide
CID 9182996
(5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2477303
(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 42070012
4-chloro-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylsulfonylbenzamide
CID 26458889

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)methyl 4-chloro-3-methylsulfonylbenzoate?
The IUPAC name of (5-chloro-2-methoxyphenyl)methyl 4-chloro-3-methylsulfonylbenzoate (CID 27529077) is (5-chloro-2-methoxyphenyl)methyl 4-chloro-3-methylsulfonylbenzoate.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)methyl 4-chloro-3-methylsulfonylbenzoate?
The canonical SMILES for (5-chloro-2-methoxyphenyl)methyl 4-chloro-3-methylsulfonylbenzoate is COc1ccc(Cl)cc1COC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)methyl 4-chloro-3-methylsulfonylbenzoate?
The InChIKey is MYBYDODKESAHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2O5S/c1-22-14-6-4-12(17)7-11(14)9-23-16(19)10-3-5-13(18)15(8-10)24(2,20)21/h3-8H,9H2,1-2H3.
What are the key properties of (5-chloro-2-methoxyphenyl)methyl 4-chloro-3-methylsulfonylbenzoate?
(5-chloro-2-methoxyphenyl)methyl 4-chloro-3-methylsulfonylbenzoate has a molecular weight of 389.26 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)methyl 4-chloro-3-methylsulfonylbenzoate is sourced from PubChem (CID 27529077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).