4,4,5,5-tetramethyl-2-[2-methylsulfonyl-4-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane

C14H17BF3NO7S — CID 75487449

IUPAC4,4,5,5-tetramethyl-2-[2-methylsulfonyl-4-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(OC(F)(F)F)c([N+](=O)[O-])cc2S(C)(=O)=O)OC1(C)C
InChIInChI=1S/C14H17BF3NO7S/c1-12(2)13(3,4)26-15(25-12)8-6-10(24-14(16,17)18)9(19(20)21)7-11(8)27(5,22)23/h6-7H,1-5H3
InChIKeyDHETWPVOCZGOCW-UHFFFAOYSA-N
MW411.16 g/mol
LogP2.20
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-[2-methylsulfonyl-4-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[2-methylsulfonyl-4-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane (PubChem CID 75487449) has the molecular formula C14H17BF3NO7S and a molecular weight of 411.16 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2-methylsulfonyl-4-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[2-methylsulfonyl-4-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
PubChem CID75487449
Molecular FormulaC14H17BF3NO7S
Molecular Weight411.16 g/mol
Exact Mass411.08
IUPAC Name4,4,5,5-tetramethyl-2-[2-methylsulfonyl-4-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(OC(F)(F)F)c([N+](=O)[O-])cc2S(C)(=O)=O)OC1(C)C
InChIInChI=1S/C14H17BF3NO7S/c1-12(2)13(3,4)26-15(25-12)8-6-10(24-14(16,17)18)9(19(20)21)7-11(8)27(5,22)23/h6-7H,1-5H3
InChIKeyDHETWPVOCZGOCW-UHFFFAOYSA-N
XLogP2.20
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.16
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5-tetramethyl-2-[5-nitro-2-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 163358711
4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 75486959
2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene
CID 22311166
4-(difluoromethoxy)-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969510
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036
2-methyl-3-nitro-5-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969230
1-ethoxy-4-nitro-5-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 171003917
4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene
CID 169355921
1,5-difluoro-2-methylsulfonyl-4-nitrobenzene
CID 152640256
2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138753647
6-methoxy-5-nitro-2-(trifluoromethoxy)pyridine-3-sulfonyl chloride
CID 134677984
2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene
CID 134620278

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[2-methylsulfonyl-4-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[2-methylsulfonyl-4-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane (CID 75487449) is 4,4,5,5-tetramethyl-2-[2-methylsulfonyl-4-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[2-methylsulfonyl-4-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[2-methylsulfonyl-4-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2cc(OC(F)(F)F)c([N+](=O)[O-])cc2S(C)(=O)=O)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[2-methylsulfonyl-4-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane?
The InChIKey is DHETWPVOCZGOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BF3NO7S/c1-12(2)13(3,4)26-15(25-12)8-6-10(24-14(16,17)18)9(19(20)21)7-11(8)27(5,22)23/h6-7H,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[2-methylsulfonyl-4-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[2-methylsulfonyl-4-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane has a molecular weight of 411.16 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[2-methylsulfonyl-4-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 75487449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).