(4,5-dimethoxy-2-methylphenyl)methyl 2-chloro-5-methylsulfonylbenzoate

C18H19ClO6S — CID 7466287

IUPAC(4,5-dimethoxy-2-methylphenyl)methyl 2-chloro-5-methylsulfonylbenzoate
SMILESCOc1cc(C)c(COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc1OC
InChIInChI=1S/C18H19ClO6S/c1-11-7-16(23-2)17(24-3)8-12(11)10-25-18(20)14-9-13(26(4,21)22)5-6-15(14)19/h5-9H,10H2,1-4H3
InChIKeyXFXVTMSTLJRPRI-UHFFFAOYSA-N
MW398.86 g/mol
LogP3.43
Rot. Bonds6

About (4,5-dimethoxy-2-methylphenyl)methyl 2-chloro-5-methylsulfonylbenzoate

(4,5-dimethoxy-2-methylphenyl)methyl 2-chloro-5-methylsulfonylbenzoate (PubChem CID 7466287) has the molecular formula C18H19ClO6S and a molecular weight of 398.86 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)methyl 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)methyl 2-chloro-5-methylsulfonylbenzoate
PubChem CID7466287
Molecular FormulaC18H19ClO6S
Molecular Weight398.86 g/mol
Exact Mass398.06
IUPAC Name(4,5-dimethoxy-2-methylphenyl)methyl 2-chloro-5-methylsulfonylbenzoate
SMILESCOc1cc(C)c(COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc1OC
InChIInChI=1S/C18H19ClO6S/c1-11-7-16(23-2)17(24-3)8-12(11)10-25-18(20)14-9-13(26(4,21)22)5-6-15(14)19/h5-9H,10H2,1-4H3
InChIKeyXFXVTMSTLJRPRI-UHFFFAOYSA-N
XLogP3.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.86
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4,5-dimethoxy-2-methylphenyl)methyl 5-chloro-2-fluorobenzoate
CID 8620660
(2,5-dimethylphenyl)methyl 2-chloro-5-sulfamoylbenzoate
CID 7994009
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502829
(2-methoxyphenyl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878752
(2-methylphenyl)methyl 2-chloro-5-sulfamoylbenzoate
CID 7994023
(2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 7725960
(2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55384474
[2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 7725690
(4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502917
2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate
CID 2502520
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfonylbenzoate
CID 42983321
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 46675193

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl 2-chloro-5-methylsulfonylbenzoate (CID 7466287) is (4,5-dimethoxy-2-methylphenyl)methyl 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)methyl 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)methyl 2-chloro-5-methylsulfonylbenzoate is COc1cc(C)c(COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)methyl 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is XFXVTMSTLJRPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO6S/c1-11-7-16(23-2)17(24-3)8-12(11)10-25-18(20)14-9-13(26(4,21)22)5-6-15(14)19/h5-9H,10H2,1-4H3.
What are the key properties of (4,5-dimethoxy-2-methylphenyl)methyl 2-chloro-5-methylsulfonylbenzoate?
(4,5-dimethoxy-2-methylphenyl)methyl 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 398.86 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-methylphenyl)methyl 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 7466287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).