barium(2+);bis(4-methylbenzenesulfinate)

C14H14BaO4S2 — CID 87486582

IUPACbarium(2+);bis(4-methylbenzenesulfinate)
SMILESCc1ccc(S(=O)[O-])cc1.Cc1ccc(S(=O)[O-])cc1.[Ba+2]
InChIInChI=1S/2C7H8O2S.Ba/c2*1-6-2-4-7(5-3-6)10(8)9;/h2*2-5H,1H3,(H,8,9);/q;;+2/p-2
InChIKeyGYUMTAPSXISUIS-UHFFFAOYSA-L
MW447.72 g/mol
LogP2.09
Rot. Bonds2

About barium(2+);bis(4-methylbenzenesulfinate)

barium(2+);bis(4-methylbenzenesulfinate) (PubChem CID 87486582) has the molecular formula C14H14BaO4S2 and a molecular weight of 447.72 g/mol. Its IUPAC name is barium(2+);bis(4-methylbenzenesulfinate).

Molecular Properties

Compound Namebarium(2+);bis(4-methylbenzenesulfinate)
PubChem CID87486582
Molecular FormulaC14H14BaO4S2
Molecular Weight447.72 g/mol
Exact Mass447.94
IUPAC Namebarium(2+);bis(4-methylbenzenesulfinate)
SMILESCc1ccc(S(=O)[O-])cc1.Cc1ccc(S(=O)[O-])cc1.[Ba+2]
InChIInChI=1S/2C7H8O2S.Ba/c2*1-6-2-4-7(5-3-6)10(8)9;/h2*2-5H,1H3,(H,8,9);/q;;+2/p-2
InChIKeyGYUMTAPSXISUIS-UHFFFAOYSA-L
XLogP2.09
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.72
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(4-methylbenzenesulfinate)?
The IUPAC name of barium(2+);bis(4-methylbenzenesulfinate) (CID 87486582) is barium(2+);bis(4-methylbenzenesulfinate).
What is the SMILES notation for barium(2+);bis(4-methylbenzenesulfinate)?
The canonical SMILES for barium(2+);bis(4-methylbenzenesulfinate) is Cc1ccc(S(=O)[O-])cc1.Cc1ccc(S(=O)[O-])cc1.[Ba+2].
What is the InChIKey of barium(2+);bis(4-methylbenzenesulfinate)?
The InChIKey is GYUMTAPSXISUIS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H8O2S.Ba/c2*1-6-2-4-7(5-3-6)10(8)9;/h2*2-5H,1H3,(H,8,9);/q;;+2/p-2.
What are the key properties of barium(2+);bis(4-methylbenzenesulfinate)?
barium(2+);bis(4-methylbenzenesulfinate) has a molecular weight of 447.72 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(4-methylbenzenesulfinate) is sourced from PubChem (CID 87486582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).