disodium;(4-methylsulfonylphenyl)-dioxidoborane

C7H7BNa2O4S — CID 172562090

IUPACdisodium;(4-methylsulfonylphenyl)-dioxidoborane
SMILESCS(=O)(=O)c1ccc(B([O-])[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C7H7BO4S.2Na/c1-13(11,12)7-4-2-6(3-5-7)8(9)10;;/h2-5H,1H3;;/q-2;2*+1
InChIKeyIJZPDVCBZDAXDI-UHFFFAOYSA-N
MW243.99 g/mol
LogP-8.49
Rot. Bonds2

About disodium;(4-methylsulfonylphenyl)-dioxidoborane

disodium;(4-methylsulfonylphenyl)-dioxidoborane (PubChem CID 172562090) has the molecular formula C7H7BNa2O4S and a molecular weight of 243.99 g/mol. Its IUPAC name is disodium;(4-methylsulfonylphenyl)-dioxidoborane.

Molecular Properties

Compound Namedisodium;(4-methylsulfonylphenyl)-dioxidoborane
PubChem CID172562090
Molecular FormulaC7H7BNa2O4S
Molecular Weight243.99 g/mol
Exact Mass244.00
IUPAC Namedisodium;(4-methylsulfonylphenyl)-dioxidoborane
SMILESCS(=O)(=O)c1ccc(B([O-])[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C7H7BO4S.2Na/c1-13(11,12)7-4-2-6(3-5-7)8(9)10;;/h2-5H,1H3;;/q-2;2*+1
InChIKeyIJZPDVCBZDAXDI-UHFFFAOYSA-N
XLogP-8.49
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.99
LogP ≤ 5-8.49
H-Bond Donors ≤ 50
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 disodium;(4-methylsulfonylphenyl)-dioxidoborane?
The IUPAC name of disodium;(4-methylsulfonylphenyl)-dioxidoborane (CID 172562090) is disodium;(4-methylsulfonylphenyl)-dioxidoborane.
What is the SMILES notation for disodium;(4-methylsulfonylphenyl)-dioxidoborane?
The canonical SMILES for disodium;(4-methylsulfonylphenyl)-dioxidoborane is CS(=O)(=O)c1ccc(B([O-])[O-])cc1.[Na+].[Na+].
What is the InChIKey of disodium;(4-methylsulfonylphenyl)-dioxidoborane?
The InChIKey is IJZPDVCBZDAXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BO4S.2Na/c1-13(11,12)7-4-2-6(3-5-7)8(9)10;;/h2-5H,1H3;;/q-2;2*+1.
What are the key properties of disodium;(4-methylsulfonylphenyl)-dioxidoborane?
disodium;(4-methylsulfonylphenyl)-dioxidoborane has a molecular weight of 243.99 g/mol, XLogP of -8.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(4-methylsulfonylphenyl)-dioxidoborane is sourced from PubChem (CID 172562090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).