pentafluoro-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane

C13H18BF5O2S — CID 158624868

IUPACpentafluoro-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C13H18BF5O2S/c1-9-6-10(8-11(7-9)22(15,16,17,18)19)14-20-12(2,3)13(4,5)21-14/h6-8H,1-5H3
InChIKeyQAKMUNDDIGZMCN-UHFFFAOYSA-N
MW344.15 g/mol
LogP4.95
Rot. Bonds2

About pentafluoro-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane

pentafluoro-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane (PubChem CID 158624868) has the molecular formula C13H18BF5O2S and a molecular weight of 344.15 g/mol. Its IUPAC name is pentafluoro-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
PubChem CID158624868
Molecular FormulaC13H18BF5O2S
Molecular Weight344.15 g/mol
Exact Mass344.10
IUPAC Namepentafluoro-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C13H18BF5O2S/c1-9-6-10(8-11(7-9)22(15,16,17,18)19)14-20-12(2,3)13(4,5)21-14/h6-8H,1-5H3
InChIKeyQAKMUNDDIGZMCN-UHFFFAOYSA-N
XLogP4.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913
2-(3-cyclohexyl-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140885765
2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973158
2-methyl-2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile
CID 162341384
2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145
4,4,5,5-tetramethyl-2-[3-methyl-5-(1-methylcyclobutyl)phenyl]-1,3,2-dioxaborolane
CID 59156682
2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10762705
2-(4-methoxy-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11288475
4,4,5,5-tetramethyl-2-[5-methyl-8,11-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane
CID 89063635
N,N,3-trimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 53217299
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 138985960
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734649

Frequently Asked Questions

What is the IUPAC name of pentafluoro-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane (CID 158624868) is pentafluoro-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of pentafluoro-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane?
The InChIKey is QAKMUNDDIGZMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BF5O2S/c1-9-6-10(8-11(7-9)22(15,16,17,18)19)14-20-12(2,3)13(4,5)21-14/h6-8H,1-5H3.
What are the key properties of pentafluoro-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane?
pentafluoro-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane has a molecular weight of 344.15 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane is sourced from PubChem (CID 158624868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).