4,4,5,5-tetramethyl-2-(5-methylsulfonyl-2-phenoxyphenyl)-1,3,2-dioxaborolane

C19H23BO5S — CID 147855157

IUPAC4,4,5,5-tetramethyl-2-(5-methylsulfonyl-2-phenoxyphenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(S(C)(=O)=O)ccc2Oc2ccccc2)OC1(C)C
InChIInChI=1S/C19H23BO5S/c1-18(2)19(3,4)25-20(24-18)16-13-15(26(5,21)22)11-12-17(16)23-14-9-7-6-8-10-14/h6-13H,1-5H3
InChIKeyHVOXIFDUKWTPKB-UHFFFAOYSA-N
MW374.27 g/mol
LogP3.18
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-(5-methylsulfonyl-2-phenoxyphenyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(5-methylsulfonyl-2-phenoxyphenyl)-1,3,2-dioxaborolane (PubChem CID 147855157) has the molecular formula C19H23BO5S and a molecular weight of 374.27 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(5-methylsulfonyl-2-phenoxyphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(5-methylsulfonyl-2-phenoxyphenyl)-1,3,2-dioxaborolane
PubChem CID147855157
Molecular FormulaC19H23BO5S
Molecular Weight374.27 g/mol
Exact Mass374.14
IUPAC Name4,4,5,5-tetramethyl-2-(5-methylsulfonyl-2-phenoxyphenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(S(C)(=O)=O)ccc2Oc2ccccc2)OC1(C)C
InChIInChI=1S/C19H23BO5S/c1-18(2)19(3,4)25-20(24-18)16-13-15(26(5,21)22)11-12-17(16)23-14-9-7-6-8-10-14/h6-13H,1-5H3
InChIKeyHVOXIFDUKWTPKB-UHFFFAOYSA-N
XLogP3.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 53.18
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-(5-methylsulfonyl-2-phenoxyphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(5-methylsulfonyl-2-phenoxyphenyl)-1,3,2-dioxaborolane (CID 147855157) is 4,4,5,5-tetramethyl-2-(5-methylsulfonyl-2-phenoxyphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(5-methylsulfonyl-2-phenoxyphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(5-methylsulfonyl-2-phenoxyphenyl)-1,3,2-dioxaborolane is CC1(C)OB(c2cc(S(C)(=O)=O)ccc2Oc2ccccc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(5-methylsulfonyl-2-phenoxyphenyl)-1,3,2-dioxaborolane?
The InChIKey is HVOXIFDUKWTPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BO5S/c1-18(2)19(3,4)25-20(24-18)16-13-15(26(5,21)22)11-12-17(16)23-14-9-7-6-8-10-14/h6-13H,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(5-methylsulfonyl-2-phenoxyphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(5-methylsulfonyl-2-phenoxyphenyl)-1,3,2-dioxaborolane has a molecular weight of 374.27 g/mol, XLogP of 3.18, 4 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-(5-methylsulfonyl-2-phenoxyphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 147855157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).