(4-methylphenyl)boronic acid;sulfur monoxide

C7H9BO3S — CID 177162052

IUPAC(4-methylphenyl)boronic acid;sulfur monoxide
SMILESCc1ccc(B(O)O)cc1.O=S
InChIInChI=1S/C7H9BO2.OS/c1-6-2-4-7(5-3-6)8(9)10;1-2/h2-5,9-10H,1H3;
InChIKeyDENUYYPHSVCMBF-UHFFFAOYSA-N
MW184.03 g/mol
LogP-0.66
Rot. Bonds1

About (4-methylphenyl)boronic acid;sulfur monoxide

(4-methylphenyl)boronic acid;sulfur monoxide (PubChem CID 177162052) has the molecular formula C7H9BO3S and a molecular weight of 184.03 g/mol. Its IUPAC name is (4-methylphenyl)boronic acid;sulfur monoxide.

Molecular Properties

Compound Name(4-methylphenyl)boronic acid;sulfur monoxide
PubChem CID177162052
Molecular FormulaC7H9BO3S
Molecular Weight184.03 g/mol
Exact Mass184.04
IUPAC Name(4-methylphenyl)boronic acid;sulfur monoxide
SMILESCc1ccc(B(O)O)cc1.O=S
InChIInChI=1S/C7H9BO2.OS/c1-6-2-4-7(5-3-6)8(9)10;1-2/h2-5,9-10H,1H3;
InChIKeyDENUYYPHSVCMBF-UHFFFAOYSA-N
XLogP-0.66
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.03
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;(4-methylphenyl)boronic acid;1,4-xylene
CID 160827114
1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid
CID 158098568
benzoic acid;(4-methylphenyl)boronic acid
CID 159146186
bis(4-methylphenyl)borinic acid;methane
CID 158859792
2-methylfuran;(4-methylphenyl)boronic acid
CID 159728108
[4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]boronic acid
CID 67360340
[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]boronic acid
CID 141350757
(4-methylphenyl)boronic acid;1H-pyrazole
CID 154809862
(6-methylnaphthalen-2-yl)boronic acid
CID 55276688
1-(4-methylphenyl)ethanone;phenylboronic acid;1-(4-phenylphenyl)ethanone
CID 165094537
(4-methylphenyl)-phenylborinic acid
CID 143940886
hydroperoxy-(4-methylphenyl)borinic acid
CID 20750205

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)boronic acid;sulfur monoxide?
The IUPAC name of (4-methylphenyl)boronic acid;sulfur monoxide (CID 177162052) is (4-methylphenyl)boronic acid;sulfur monoxide.
What is the SMILES notation for (4-methylphenyl)boronic acid;sulfur monoxide?
The canonical SMILES for (4-methylphenyl)boronic acid;sulfur monoxide is Cc1ccc(B(O)O)cc1.O=S.
What is the InChIKey of (4-methylphenyl)boronic acid;sulfur monoxide?
The InChIKey is DENUYYPHSVCMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BO2.OS/c1-6-2-4-7(5-3-6)8(9)10;1-2/h2-5,9-10H,1H3;.
What are the key properties of (4-methylphenyl)boronic acid;sulfur monoxide?
(4-methylphenyl)boronic acid;sulfur monoxide has a molecular weight of 184.03 g/mol, XLogP of -0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)boronic acid;sulfur monoxide is sourced from PubChem (CID 177162052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).