(4-chloro-1-methylsulfinylnaphthalen-2-yl)boronic acid

C11H10BClO3S — CID 156806583

IUPAC(4-chloro-1-methylsulfinylnaphthalen-2-yl)boronic acid
SMILESCS(=O)c1c(B(O)O)cc(Cl)c2ccccc12
InChIInChI=1S/C11H10BClO3S/c1-17(16)11-8-5-3-2-4-7(8)10(13)6-9(11)12(14)15/h2-6,14-15H,1H3
InChIKeySCIJAFCCLKQSFZ-UHFFFAOYSA-N
MW268.53 g/mol
LogP0.91
Rot. Bonds2

About (4-chloro-1-methylsulfinylnaphthalen-2-yl)boronic acid

(4-chloro-1-methylsulfinylnaphthalen-2-yl)boronic acid (PubChem CID 156806583) has the molecular formula C11H10BClO3S and a molecular weight of 268.53 g/mol. Its IUPAC name is (4-chloro-1-methylsulfinylnaphthalen-2-yl)boronic acid.

Molecular Properties

Compound Name(4-chloro-1-methylsulfinylnaphthalen-2-yl)boronic acid
PubChem CID156806583
Molecular FormulaC11H10BClO3S
Molecular Weight268.53 g/mol
Exact Mass268.01
IUPAC Name(4-chloro-1-methylsulfinylnaphthalen-2-yl)boronic acid
SMILESCS(=O)c1c(B(O)O)cc(Cl)c2ccccc12
InChIInChI=1S/C11H10BClO3S/c1-17(16)11-8-5-3-2-4-7(8)10(13)6-9(11)12(14)15/h2-6,14-15H,1H3
InChIKeySCIJAFCCLKQSFZ-UHFFFAOYSA-N
XLogP0.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.53
LogP ≤ 50.91
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 (4-chloro-1-methylsulfinylnaphthalen-2-yl)boronic acid?
The IUPAC name of (4-chloro-1-methylsulfinylnaphthalen-2-yl)boronic acid (CID 156806583) is (4-chloro-1-methylsulfinylnaphthalen-2-yl)boronic acid.
What is the SMILES notation for (4-chloro-1-methylsulfinylnaphthalen-2-yl)boronic acid?
The canonical SMILES for (4-chloro-1-methylsulfinylnaphthalen-2-yl)boronic acid is CS(=O)c1c(B(O)O)cc(Cl)c2ccccc12.
What is the InChIKey of (4-chloro-1-methylsulfinylnaphthalen-2-yl)boronic acid?
The InChIKey is SCIJAFCCLKQSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BClO3S/c1-17(16)11-8-5-3-2-4-7(8)10(13)6-9(11)12(14)15/h2-6,14-15H,1H3.
What are the key properties of (4-chloro-1-methylsulfinylnaphthalen-2-yl)boronic acid?
(4-chloro-1-methylsulfinylnaphthalen-2-yl)boronic acid has a molecular weight of 268.53 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylsulfinylnaphthalen-2-yl)boronic acid is sourced from PubChem (CID 156806583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).