4,4,5,5-tetramethyl-2-[2-(2-methylsulfonylethoxy)naphthalen-1-yl]-1,3,2-dioxaborolane

C19H25BO5S — CID 113249363

IUPAC4,4,5,5-tetramethyl-2-[2-(2-methylsulfonylethoxy)naphthalen-1-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2c(OCCS(C)(=O)=O)ccc3ccccc23)OC1(C)C
InChIInChI=1S/C19H25BO5S/c1-18(2)19(3,4)25-20(24-18)17-15-9-7-6-8-14(15)10-11-16(17)23-12-13-26(5,21)22/h6-11H,12-13H2,1-5H3
InChIKeyRMNSLAGUTXDZOK-UHFFFAOYSA-N
MW376.28 g/mol
LogP2.56
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-[2-(2-methylsulfonylethoxy)naphthalen-1-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[2-(2-methylsulfonylethoxy)naphthalen-1-yl]-1,3,2-dioxaborolane (PubChem CID 113249363) has the molecular formula C19H25BO5S and a molecular weight of 376.28 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2-(2-methylsulfonylethoxy)naphthalen-1-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[2-(2-methylsulfonylethoxy)naphthalen-1-yl]-1,3,2-dioxaborolane
PubChem CID113249363
Molecular FormulaC19H25BO5S
Molecular Weight376.28 g/mol
Exact Mass376.15
IUPAC Name4,4,5,5-tetramethyl-2-[2-(2-methylsulfonylethoxy)naphthalen-1-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2c(OCCS(C)(=O)=O)ccc3ccccc23)OC1(C)C
InChIInChI=1S/C19H25BO5S/c1-18(2)19(3,4)25-20(24-18)17-15-9-7-6-8-14(15)10-11-16(17)23-12-13-26(5,21)22/h6-11H,12-13H2,1-5H3
InChIKeyRMNSLAGUTXDZOK-UHFFFAOYSA-N
XLogP2.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[2-(2-methylsulfonylethoxy)naphthalen-1-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[2-(2-methylsulfonylethoxy)naphthalen-1-yl]-1,3,2-dioxaborolane (CID 113249363) is 4,4,5,5-tetramethyl-2-[2-(2-methylsulfonylethoxy)naphthalen-1-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[2-(2-methylsulfonylethoxy)naphthalen-1-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[2-(2-methylsulfonylethoxy)naphthalen-1-yl]-1,3,2-dioxaborolane is CC1(C)OB(c2c(OCCS(C)(=O)=O)ccc3ccccc23)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[2-(2-methylsulfonylethoxy)naphthalen-1-yl]-1,3,2-dioxaborolane?
The InChIKey is RMNSLAGUTXDZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BO5S/c1-18(2)19(3,4)25-20(24-18)17-15-9-7-6-8-14(15)10-11-16(17)23-12-13-26(5,21)22/h6-11H,12-13H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[2-(2-methylsulfonylethoxy)naphthalen-1-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[2-(2-methylsulfonylethoxy)naphthalen-1-yl]-1,3,2-dioxaborolane has a molecular weight of 376.28 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[2-(2-methylsulfonylethoxy)naphthalen-1-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 113249363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).