calcium bis(2-hydroxy-3-methylbenzenesulfinate)

C14H14CaO6S2 — CID 118541671

IUPACcalcium bis(2-hydroxy-3-methylbenzenesulfinate)
SMILESCc1cccc(S(=O)[O-])c1O.Cc1cccc(S(=O)[O-])c1O.[Ca+2]
InChIInChI=1S/2C7H8O3S.Ca/c2*1-5-3-2-4-6(7(5)8)11(9)10;/h2*2-4,8H,1H3,(H,9,10);/q;;+2/p-2
InChIKeyPHFJGTQJSCJSTM-UHFFFAOYSA-L
MW382.47 g/mol
LogP1.50
Rot. Bonds2

About calcium bis(2-hydroxy-3-methylbenzenesulfinate)

calcium bis(2-hydroxy-3-methylbenzenesulfinate) (PubChem CID 118541671) has the molecular formula C14H14CaO6S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is calcium bis(2-hydroxy-3-methylbenzenesulfinate).

Molecular Properties

Compound Namecalcium bis(2-hydroxy-3-methylbenzenesulfinate)
PubChem CID118541671
Molecular FormulaC14H14CaO6S2
Molecular Weight382.47 g/mol
Exact Mass381.99
IUPAC Namecalcium bis(2-hydroxy-3-methylbenzenesulfinate)
SMILESCc1cccc(S(=O)[O-])c1O.Cc1cccc(S(=O)[O-])c1O.[Ca+2]
InChIInChI=1S/2C7H8O3S.Ca/c2*1-5-3-2-4-6(7(5)8)11(9)10;/h2*2-4,8H,1H3,(H,9,10);/q;;+2/p-2
InChIKeyPHFJGTQJSCJSTM-UHFFFAOYSA-L
XLogP1.50
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 calcium bis(2-hydroxy-3-methylbenzenesulfinate)?
The IUPAC name of calcium bis(2-hydroxy-3-methylbenzenesulfinate) (CID 118541671) is calcium bis(2-hydroxy-3-methylbenzenesulfinate).
What is the SMILES notation for calcium bis(2-hydroxy-3-methylbenzenesulfinate)?
The canonical SMILES for calcium bis(2-hydroxy-3-methylbenzenesulfinate) is Cc1cccc(S(=O)[O-])c1O.Cc1cccc(S(=O)[O-])c1O.[Ca+2].
What is the InChIKey of calcium bis(2-hydroxy-3-methylbenzenesulfinate)?
The InChIKey is PHFJGTQJSCJSTM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H8O3S.Ca/c2*1-5-3-2-4-6(7(5)8)11(9)10;/h2*2-4,8H,1H3,(H,9,10);/q;;+2/p-2.
What are the key properties of calcium bis(2-hydroxy-3-methylbenzenesulfinate)?
calcium bis(2-hydroxy-3-methylbenzenesulfinate) has a molecular weight of 382.47 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-hydroxy-3-methylbenzenesulfinate) is sourced from PubChem (CID 118541671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).