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

C12H18BNO4S — CID 53398530

IUPAC3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cncc(S(C)(=O)=O)c2)OC1(C)C
InChIInChI=1S/C12H18BNO4S/c1-11(2)12(3,4)18-13(17-11)9-6-10(8-14-7-9)19(5,15)16/h6-8H,1-5H3
InChIKeyBFWBUXKEBXAKDE-UHFFFAOYSA-N
MW283.16 g/mol
LogP0.78
Rot. Bonds2

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

3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 53398530) has the molecular formula C12H18BNO4S and a molecular weight of 283.16 g/mol. Its IUPAC name is 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID53398530
Molecular FormulaC12H18BNO4S
Molecular Weight283.16 g/mol
Exact Mass283.10
IUPAC Name3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cncc(S(C)(=O)=O)c2)OC1(C)C
InChIInChI=1S/C12H18BNO4S/c1-11(2)12(3,4)18-13(17-11)9-6-10(8-14-7-9)19(5,15)16/h6-8H,1-5H3
InChIKeyBFWBUXKEBXAKDE-UHFFFAOYSA-N
XLogP0.78
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 50.78
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

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CID 133623647
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CID 90671193
CID 90671193
CID 56776923
CID 56776923
CID 119030936
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CID 125424779
CID 125424779
CID 141506585
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CID 89649238
CID 89649238

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 53398530) is 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2cncc(S(C)(=O)=O)c2)OC1(C)C.
What is the InChIKey of 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is BFWBUXKEBXAKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO4S/c1-11(2)12(3,4)18-13(17-11)9-6-10(8-14-7-9)19(5,15)16/h6-8H,1-5H3.
What are the key properties of 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 283.16 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 53398530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).