1-ethylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole

C12H20BNO4S — CID 53217231

IUPAC1-ethylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
SMILESCCS(=O)(=O)n1ccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C12H20BNO4S/c1-6-19(15,16)14-8-7-10(9-14)13-17-11(2,3)12(4,5)18-13/h7-9H,6H2,1-5H3
InChIKeyMIFWZDZTMHOMRV-UHFFFAOYSA-N
MW285.17 g/mol
LogP0.99
Rot. Bonds3

About 1-ethylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole

1-ethylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole (PubChem CID 53217231) has the molecular formula C12H20BNO4S and a molecular weight of 285.17 g/mol. Its IUPAC name is 1-ethylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole.

Molecular Properties

Compound Name1-ethylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
PubChem CID53217231
Molecular FormulaC12H20BNO4S
Molecular Weight285.17 g/mol
Exact Mass285.12
IUPAC Name1-ethylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
SMILESCCS(=O)(=O)n1ccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C12H20BNO4S/c1-6-19(15,16)14-8-7-10(9-14)13-17-11(2,3)12(4,5)18-13/h7-9H,6H2,1-5H3
InChIKeyMIFWZDZTMHOMRV-UHFFFAOYSA-N
XLogP0.99
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 50.99
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

1-ethylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 165341384
1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
CID 11231398
2-ethylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 56776923
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine
CID 134691862
2-[1-ethylsulfonyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 125462124
imino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 125479412
ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[1,5-a]pyridine-3-carboxylate
CID 170634291
ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 124636495
2-[4-[bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175003958
3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine
CID 90391432
N-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
CID 90313376
4,4,5,5-tetramethyl-2-(3-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane
CID 71237750

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole?
The IUPAC name of 1-ethylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole (CID 53217231) is 1-ethylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole.
What is the SMILES notation for 1-ethylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole?
The canonical SMILES for 1-ethylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole is CCS(=O)(=O)n1ccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 1-ethylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole?
The InChIKey is MIFWZDZTMHOMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BNO4S/c1-6-19(15,16)14-8-7-10(9-14)13-17-11(2,3)12(4,5)18-13/h7-9H,6H2,1-5H3.
What are the key properties of 1-ethylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole?
1-ethylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole has a molecular weight of 285.17 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole is sourced from PubChem (CID 53217231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).