[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfinate

C14H17BF3O4S- — CID 174761191

IUPAC[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfinate
SMILESCC1(C)OB(c2ccc(CS(=O)[O-])c(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C14H18BF3O4S/c1-12(2)13(3,4)22-15(21-12)10-6-5-9(8-23(19)20)11(7-10)14(16,17)18/h5-7H,8H2,1-4H3,(H,19,20)/p-1
InChIKeyMTVADUDXYWQLRD-UHFFFAOYSA-M
MW349.16 g/mol
LogP2.38
Rot. Bonds3

About [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfinate

[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfinate (PubChem CID 174761191) has the molecular formula C14H17BF3O4S- and a molecular weight of 349.16 g/mol. Its IUPAC name is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfinate
PubChem CID174761191
Molecular FormulaC14H17BF3O4S-
Molecular Weight349.16 g/mol
Exact Mass349.09
IUPAC Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfinate
SMILESCC1(C)OB(c2ccc(CS(=O)[O-])c(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C14H18BF3O4S/c1-12(2)13(3,4)22-15(21-12)10-6-5-9(8-23(19)20)11(7-10)14(16,17)18/h5-7H,8H2,1-4H3,(H,19,20)/p-1
InChIKeyMTVADUDXYWQLRD-UHFFFAOYSA-M
XLogP2.38
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfinate
CID 174776083
2-[3,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973217
N-methoxy-N-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]acetamide
CID 162516561
4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 150908968
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride
CID 146049158
[4-bromo-2-(trifluoromethyl)phenyl]methanesulfinate
CID 174373945
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]ethanol
CID 67294073
4,4,5,5-tetramethyl-2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 58494057
N-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
CID 171921407
CID 175457600
CID 175457600
N-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
CID 167713479
4-bromo-2-(trifluoromethyl)benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158597762

Frequently Asked Questions

What is the IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfinate?
The IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfinate (CID 174761191) is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfinate.
What is the SMILES notation for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfinate?
The canonical SMILES for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfinate is CC1(C)OB(c2ccc(CS(=O)[O-])c(C(F)(F)F)c2)OC1(C)C.
What is the InChIKey of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfinate?
The InChIKey is MTVADUDXYWQLRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18BF3O4S/c1-12(2)13(3,4)22-15(21-12)10-6-5-9(8-23(19)20)11(7-10)14(16,17)18/h5-7H,8H2,1-4H3,(H,19,20)/p-1.
What are the key properties of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfinate?
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfinate has a molecular weight of 349.16 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfinate is sourced from PubChem (CID 174761191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).