(4-benzylsulfonylphenyl)boronic acid;methane

C14H17BO4S — CID 158684616

IUPAC(4-benzylsulfonylphenyl)boronic acid;methane
SMILESC.O=S(=O)(Cc1ccccc1)c1ccc(B(O)O)cc1
InChIInChI=1S/C13H13BO4S.CH4/c15-14(16)12-6-8-13(9-7-12)19(17,18)10-11-4-2-1-3-5-11;/h1-9,15-16H,10H2;1H4
InChIKeyIFONZMAYZSHTTF-UHFFFAOYSA-N
MW292.17 g/mol
LogP0.98
Rot. Bonds4

About (4-benzylsulfonylphenyl)boronic acid;methane

(4-benzylsulfonylphenyl)boronic acid;methane (PubChem CID 158684616) has the molecular formula C14H17BO4S and a molecular weight of 292.17 g/mol. Its IUPAC name is (4-benzylsulfonylphenyl)boronic acid;methane.

Molecular Properties

Compound Name(4-benzylsulfonylphenyl)boronic acid;methane
PubChem CID158684616
Molecular FormulaC14H17BO4S
Molecular Weight292.17 g/mol
Exact Mass292.09
IUPAC Name(4-benzylsulfonylphenyl)boronic acid;methane
SMILESC.O=S(=O)(Cc1ccccc1)c1ccc(B(O)O)cc1
InChIInChI=1S/C13H13BO4S.CH4/c15-14(16)12-6-8-13(9-7-12)19(17,18)10-11-4-2-1-3-5-11;/h1-9,15-16H,10H2;1H4
InChIKeyIFONZMAYZSHTTF-UHFFFAOYSA-N
XLogP0.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.17
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (4-benzylsulfonylphenyl)boronic acid;methane?
The IUPAC name of (4-benzylsulfonylphenyl)boronic acid;methane (CID 158684616) is (4-benzylsulfonylphenyl)boronic acid;methane.
What is the SMILES notation for (4-benzylsulfonylphenyl)boronic acid;methane?
The canonical SMILES for (4-benzylsulfonylphenyl)boronic acid;methane is C.O=S(=O)(Cc1ccccc1)c1ccc(B(O)O)cc1.
What is the InChIKey of (4-benzylsulfonylphenyl)boronic acid;methane?
The InChIKey is IFONZMAYZSHTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BO4S.CH4/c15-14(16)12-6-8-13(9-7-12)19(17,18)10-11-4-2-1-3-5-11;/h1-9,15-16H,10H2;1H4.
What are the key properties of (4-benzylsulfonylphenyl)boronic acid;methane?
(4-benzylsulfonylphenyl)boronic acid;methane has a molecular weight of 292.17 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylphenyl)boronic acid;methane is sourced from PubChem (CID 158684616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).