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

C13H20BNO4S — CID 118798034

IUPAC4-methyl-2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1cc(S(C)(=O)=O)ncc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H20BNO4S/c1-9-7-11(20(6,16)17)15-8-10(9)14-18-12(2,3)13(4,5)19-14/h7-8H,1-6H3
InChIKeyQXDNXGYMWSXDRI-UHFFFAOYSA-N
MW297.19 g/mol
LogP1.09
Rot. Bonds2

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

4-methyl-2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 118798034) has the molecular formula C13H20BNO4S and a molecular weight of 297.19 g/mol. Its IUPAC name is 4-methyl-2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name4-methyl-2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID118798034
Molecular FormulaC13H20BNO4S
Molecular Weight297.19 g/mol
Exact Mass297.12
IUPAC Name4-methyl-2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1cc(S(C)(=O)=O)ncc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H20BNO4S/c1-9-7-11(20(6,16)17)15-8-10(9)14-18-12(2,3)13(4,5)19-14/h7-8H,1-6H3
InChIKeyQXDNXGYMWSXDRI-UHFFFAOYSA-N
XLogP1.09
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid
CID 151401454
N-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
CID 76850024
4-methyl-N-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 76850061
methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
CID 67977255
2-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139189520
4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine
CID 118994077
1-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-one
CID 76845132
5-ethyl-4-methyl-2-methylsulfonylpyridine
CID 89286390
N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 66715578
2-ethylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 56776923
4,4,5,5-tetramethyl-2-(3-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane
CID 71237750
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 163375726

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 4-methyl-2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 118798034) is 4-methyl-2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 4-methyl-2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 4-methyl-2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Cc1cc(S(C)(=O)=O)ncc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-methyl-2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is QXDNXGYMWSXDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO4S/c1-9-7-11(20(6,16)17)15-8-10(9)14-18-12(2,3)13(4,5)19-14/h7-8H,1-6H3.
What are the key properties of 4-methyl-2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
4-methyl-2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 297.19 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 118798034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).