(2,3,4,5-tetradeuterio-6-methylsulfinylphenyl)boronic acid

C7H9BO3S — CID 171588974

IUPAC(2,3,4,5-tetradeuterio-6-methylsulfinylphenyl)boronic acid
SMILES[2H]c1c([2H])c([2H])c(S(C)=O)c(B(O)O)c1[2H]
InChIInChI=1S/C7H9BO3S/c1-12(11)7-5-3-2-4-6(7)8(9)10/h2-5,9-10H,1H3/i2D,3D,4D,5D
InChIKeyPHORKVSBWZGTEX-QFFDRWTDSA-N
MW188.05 g/mol
LogP-0.90
Rot. Bonds2

About (2,3,4,5-tetradeuterio-6-methylsulfinylphenyl)boronic acid

(2,3,4,5-tetradeuterio-6-methylsulfinylphenyl)boronic acid (PubChem CID 171588974) has the molecular formula C7H9BO3S and a molecular weight of 188.05 g/mol. Its IUPAC name is (2,3,4,5-tetradeuterio-6-methylsulfinylphenyl)boronic acid.

Molecular Properties

Compound Name(2,3,4,5-tetradeuterio-6-methylsulfinylphenyl)boronic acid
PubChem CID171588974
Molecular FormulaC7H9BO3S
Molecular Weight188.05 g/mol
Exact Mass188.06
IUPAC Name(2,3,4,5-tetradeuterio-6-methylsulfinylphenyl)boronic acid
SMILES[2H]c1c([2H])c([2H])c(S(C)=O)c(B(O)O)c1[2H]
InChIInChI=1S/C7H9BO3S/c1-12(11)7-5-3-2-4-6(7)8(9)10/h2-5,9-10H,1H3/i2D,3D,4D,5D
InChIKeyPHORKVSBWZGTEX-QFFDRWTDSA-N
XLogP-0.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.05
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5-tetradeuterio-6-methylsulfinylphenyl)boronic acid?
The IUPAC name of (2,3,4,5-tetradeuterio-6-methylsulfinylphenyl)boronic acid (CID 171588974) is (2,3,4,5-tetradeuterio-6-methylsulfinylphenyl)boronic acid.
What is the SMILES notation for (2,3,4,5-tetradeuterio-6-methylsulfinylphenyl)boronic acid?
The canonical SMILES for (2,3,4,5-tetradeuterio-6-methylsulfinylphenyl)boronic acid is [2H]c1c([2H])c([2H])c(S(C)=O)c(B(O)O)c1[2H].
What is the InChIKey of (2,3,4,5-tetradeuterio-6-methylsulfinylphenyl)boronic acid?
The InChIKey is PHORKVSBWZGTEX-QFFDRWTDSA-N. The full InChI is InChI=1S/C7H9BO3S/c1-12(11)7-5-3-2-4-6(7)8(9)10/h2-5,9-10H,1H3/i2D,3D,4D,5D.
What are the key properties of (2,3,4,5-tetradeuterio-6-methylsulfinylphenyl)boronic acid?
(2,3,4,5-tetradeuterio-6-methylsulfinylphenyl)boronic acid has a molecular weight of 188.05 g/mol, XLogP of -0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5-tetradeuterio-6-methylsulfinylphenyl)boronic acid is sourced from PubChem (CID 171588974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).