calcium;3,4-dimethylbenzenesulfonic acid;hydride

C8H12CaO3S — CID 173320059

IUPACcalcium;3,4-dimethylbenzenesulfonic acid;hydride
SMILESCc1ccc(S(=O)(=O)O)cc1C.[Ca+2].[H-].[H-]
InChIInChI=1S/C8H10O3S.Ca.2H/c1-6-3-4-8(5-7(6)2)12(9,10)11;;;/h3-5H,1-2H3,(H,9,10,11);;;/q;+2;2*-1
InChIKeyHPUIAHYQPHYEDS-UHFFFAOYSA-N
MW228.33 g/mol
LogP1.39
Rot. Bonds1

About calcium;3,4-dimethylbenzenesulfonic acid;hydride

calcium;3,4-dimethylbenzenesulfonic acid;hydride (PubChem CID 173320059) has the molecular formula C8H12CaO3S and a molecular weight of 228.33 g/mol. Its IUPAC name is calcium;3,4-dimethylbenzenesulfonic acid;hydride.

Molecular Properties

Compound Namecalcium;3,4-dimethylbenzenesulfonic acid;hydride
PubChem CID173320059
Molecular FormulaC8H12CaO3S
Molecular Weight228.33 g/mol
Exact Mass228.01
IUPAC Namecalcium;3,4-dimethylbenzenesulfonic acid;hydride
SMILESCc1ccc(S(=O)(=O)O)cc1C.[Ca+2].[H-].[H-]
InChIInChI=1S/C8H10O3S.Ca.2H/c1-6-3-4-8(5-7(6)2)12(9,10)11;;;/h3-5H,1-2H3,(H,9,10,11);;;/q;+2;2*-1
InChIKeyHPUIAHYQPHYEDS-UHFFFAOYSA-N
XLogP1.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
calcium;3-chloro-4-methylbenzenesulfonic acid;hydride
CID 173480184
4-methylbenzenesulfonic acid
CID 157221593
calcium;3,4-dimethoxybenzenesulfonic acid;hydride
CID 174743928
4-methyl-3-propan-2-ylbenzenesulfonic acid
CID 18705549
1,2-dimethyl-4-methylsulfonylbenzene;ethane
CID 142336805
tris(3,4-dimethylbenzenesulfonate);indium(3+)
CID 18547268
gallium tris(3,4-dimethylbenzenesulfonate)
CID 22603969
4-butyl-3-methylbenzenesulfonic acid
CID 21407834
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269

Frequently Asked Questions

What is the IUPAC name of calcium;3,4-dimethylbenzenesulfonic acid;hydride?
The IUPAC name of calcium;3,4-dimethylbenzenesulfonic acid;hydride (CID 173320059) is calcium;3,4-dimethylbenzenesulfonic acid;hydride.
What is the SMILES notation for calcium;3,4-dimethylbenzenesulfonic acid;hydride?
The canonical SMILES for calcium;3,4-dimethylbenzenesulfonic acid;hydride is Cc1ccc(S(=O)(=O)O)cc1C.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;3,4-dimethylbenzenesulfonic acid;hydride?
The InChIKey is HPUIAHYQPHYEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.Ca.2H/c1-6-3-4-8(5-7(6)2)12(9,10)11;;;/h3-5H,1-2H3,(H,9,10,11);;;/q;+2;2*-1.
What are the key properties of calcium;3,4-dimethylbenzenesulfonic acid;hydride?
calcium;3,4-dimethylbenzenesulfonic acid;hydride has a molecular weight of 228.33 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3,4-dimethylbenzenesulfonic acid;hydride is sourced from PubChem (CID 173320059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).