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

C14H20BO4S- — CID 174776083

IUPAC[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfinate
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CS(=O)[O-]
InChIInChI=1S/C14H21BO4S/c1-10-8-12(7-6-11(10)9-20(16)17)15-18-13(2,3)14(4,5)19-15/h6-8H,9H2,1-5H3,(H,16,17)/p-1
InChIKeyGVCMDRMMTAKRSL-UHFFFAOYSA-M
MW295.19 g/mol
LogP1.67
Rot. Bonds3

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

[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfinate (PubChem CID 174776083) has the molecular formula C14H20BO4S- and a molecular weight of 295.19 g/mol. Its IUPAC name is [2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfinate
PubChem CID174776083
Molecular FormulaC14H20BO4S-
Molecular Weight295.19 g/mol
Exact Mass295.12
IUPAC Name[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfinate
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CS(=O)[O-]
InChIInChI=1S/C14H21BO4S/c1-10-8-12(7-6-11(10)9-20(16)17)15-18-13(2,3)14(4,5)19-15/h6-8H,9H2,1-5H3,(H,16,17)/p-1
InChIKeyGVCMDRMMTAKRSL-UHFFFAOYSA-M
XLogP1.67
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 51.67
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'}

Analyze [2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfinate
CID 174761191
3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
CID 70958583
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
CID 59392786
4,4,5,5-tetramethyl-2-(3-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane
CID 71237750
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfinamide
CID 164655579
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
N,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 151988900
benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 162725056
N-ethyl-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 66691208
3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one
CID 159196633
2-[4-(methoxymethoxy)-3-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66730510

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfinate?
The IUPAC name of [2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfinate (CID 174776083) is [2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfinate.
What is the SMILES notation for [2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfinate?
The canonical SMILES for [2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfinate is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CS(=O)[O-].
What is the InChIKey of [2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfinate?
The InChIKey is GVCMDRMMTAKRSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21BO4S/c1-10-8-12(7-6-11(10)9-20(16)17)15-18-13(2,3)14(4,5)19-15/h6-8H,9H2,1-5H3,(H,16,17)/p-1.
What are the key properties of [2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfinate?
[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfinate has a molecular weight of 295.19 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfinate is sourced from PubChem (CID 174776083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).