2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H23BO4S — CID 89480053

IUPAC2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C15H23BO4S/c1-11(2)21(17,18)13-9-7-12(8-10-13)16-19-14(3,4)15(5,6)20-16/h7-11H,1-6H3/i1D3,2D3,11D
InChIKeyRWBDNARNSLCEFV-UENXPIBQSA-N
MW317.27 g/mol
LogP2.17
Rot. Bonds5

About 2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 89480053) has the molecular formula C15H23BO4S and a molecular weight of 317.27 g/mol. Its IUPAC name is 2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID89480053
Molecular FormulaC15H23BO4S
Molecular Weight317.27 g/mol
Exact Mass317.18
IUPAC Name2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C15H23BO4S/c1-11(2)21(17,18)13-9-7-12(8-10-13)16-19-14(3,4)15(5,6)20-16/h7-11H,1-6H3/i1D3,2D3,11D
InChIKeyRWBDNARNSLCEFV-UENXPIBQSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

imino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 125479412
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
cyclopropylimino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 175297797
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine
CID 90391432
N-(2-methylsulfanylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 143499221
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
CID 176656505
4,4,5,5-tetramethyl-2-[4-(4-phosphorosophenyl)phenyl]-1,3,2-dioxaborolane
CID 175044062
N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 69267301
methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164
imino-methyl-oxo-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 170907119

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 89480053) is 2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is RWBDNARNSLCEFV-UENXPIBQSA-N. The full InChI is InChI=1S/C15H23BO4S/c1-11(2)21(17,18)13-9-7-12(8-10-13)16-19-14(3,4)15(5,6)20-16/h7-11H,1-6H3/i1D3,2D3,11D.
What are the key properties of 2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 317.27 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 89480053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).