methyl 4-(acetyloxymethyl)-3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C18H25BO8S — CID 142587802

IUPACmethyl 4-(acetyloxymethyl)-3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(COC(C)=O)c(S(C)(=O)=O)c1
InChIInChI=1S/C18H25BO8S/c1-11(20)25-10-13-14(19-26-17(2,3)18(4,5)27-19)8-12(16(21)24-6)9-15(13)28(7,22)23/h8-9H,10H2,1-7H3
InChIKeyCCAKLIRJHYJFFB-UHFFFAOYSA-N
MW412.27 g/mol
LogP1.24
Rot. Bonds5

About methyl 4-(acetyloxymethyl)-3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

methyl 4-(acetyloxymethyl)-3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 142587802) has the molecular formula C18H25BO8S and a molecular weight of 412.27 g/mol. Its IUPAC name is methyl 4-(acetyloxymethyl)-3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(acetyloxymethyl)-3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID142587802
Molecular FormulaC18H25BO8S
Molecular Weight412.27 g/mol
Exact Mass412.14
IUPAC Namemethyl 4-(acetyloxymethyl)-3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(COC(C)=O)c(S(C)(=O)=O)c1
InChIInChI=1S/C18H25BO8S/c1-11(20)25-10-13-14(19-26-17(2,3)18(4,5)27-19)8-12(16(21)24-6)9-15(13)28(7,22)23/h8-9H,10H2,1-7H3
InChIKeyCCAKLIRJHYJFFB-UHFFFAOYSA-N
XLogP1.24
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-(acetyloxymethyl)-3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate with MolForge

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Related Compounds

methyl 4-fluoro-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 166595124
methyl 3-bromo-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 163355429
ethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 66740013
methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzodioxole-5-carboxylate
CID 74890163
methyl 3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153468884
3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate
CID 154704853
methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 56973098
ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153360804
methyl 3-(2-methoxypropan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 123136375
methyl 1-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylate
CID 75487474
methyl 3-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 90206955
methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 58553362

Frequently Asked Questions

What is the IUPAC name of methyl 4-(acetyloxymethyl)-3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of methyl 4-(acetyloxymethyl)-3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 142587802) is methyl 4-(acetyloxymethyl)-3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for methyl 4-(acetyloxymethyl)-3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for methyl 4-(acetyloxymethyl)-3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(COC(C)=O)c(S(C)(=O)=O)c1.
What is the InChIKey of methyl 4-(acetyloxymethyl)-3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is CCAKLIRJHYJFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BO8S/c1-11(20)25-10-13-14(19-26-17(2,3)18(4,5)27-19)8-12(16(21)24-6)9-15(13)28(7,22)23/h8-9H,10H2,1-7H3.
What are the key properties of methyl 4-(acetyloxymethyl)-3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
methyl 4-(acetyloxymethyl)-3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 412.27 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(acetyloxymethyl)-3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 142587802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).