calcium;2,6-dimethylbenzenesulfonic acid;hydride

C8H12CaO3S — CID 174636725

IUPACcalcium;2,6-dimethylbenzenesulfonic acid;hydride
SMILESCc1cccc(C)c1S(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C8H10O3S.Ca.2H/c1-6-4-3-5-7(2)8(6)12(9,10)11;;;/h3-5H,1-2H3,(H,9,10,11);;;/q;+2;2*-1
InChIKeyRODUYNBBVPYHLH-UHFFFAOYSA-N
MW228.33 g/mol
LogP1.39
Rot. Bonds1

About calcium;2,6-dimethylbenzenesulfonic acid;hydride

calcium;2,6-dimethylbenzenesulfonic acid;hydride (PubChem CID 174636725) has the molecular formula C8H12CaO3S and a molecular weight of 228.33 g/mol. Its IUPAC name is calcium;2,6-dimethylbenzenesulfonic acid;hydride.

Molecular Properties

Compound Namecalcium;2,6-dimethylbenzenesulfonic acid;hydride
PubChem CID174636725
Molecular FormulaC8H12CaO3S
Molecular Weight228.33 g/mol
Exact Mass228.01
IUPAC Namecalcium;2,6-dimethylbenzenesulfonic acid;hydride
SMILESCc1cccc(C)c1S(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C8H10O3S.Ca.2H/c1-6-4-3-5-7(2)8(6)12(9,10)11;;;/h3-5H,1-2H3,(H,9,10,11);;;/q;+2;2*-1
InChIKeyRODUYNBBVPYHLH-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

2,6-dimethylbenzenesulfonic acid;pyrimidine
CID 175398711
sodium;hydride;2-methyl-6-(trifluoromethyl)benzenesulfonic acid
CID 173302154
2-methyl-6-phenylbenzenesulfonic acid
CID 23031918
2-(aziridin-1-yl)-6-methylbenzenesulfonic acid
CID 175202856
2-methyl-6-nitrobenzenesulfonic acid;hydrochloride
CID 88828256
CID 173308144
CID 173308144
2-(4-fluorophenyl)-6-methylbenzenesulfonic acid
CID 154370865
sulfuric acid;bis(1,2-xylene)
CID 174805286
(2,6-dimethylphenyl)sulfonyl 2,6-dimethylbenzenesulfonate
CID 87941764
2,6-dimethylbenzenesulfonate
CID 3015432
2,3-dimethylbenzenesulfonic acid;hydrobromide
CID 174797695
2-(2,4-dichlorophenyl)-6-methylbenzenesulfonic acid
CID 88632159

Frequently Asked Questions

What is the IUPAC name of calcium;2,6-dimethylbenzenesulfonic acid;hydride?
The IUPAC name of calcium;2,6-dimethylbenzenesulfonic acid;hydride (CID 174636725) is calcium;2,6-dimethylbenzenesulfonic acid;hydride.
What is the SMILES notation for calcium;2,6-dimethylbenzenesulfonic acid;hydride?
The canonical SMILES for calcium;2,6-dimethylbenzenesulfonic acid;hydride is Cc1cccc(C)c1S(=O)(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2,6-dimethylbenzenesulfonic acid;hydride?
The InChIKey is RODUYNBBVPYHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.Ca.2H/c1-6-4-3-5-7(2)8(6)12(9,10)11;;;/h3-5H,1-2H3,(H,9,10,11);;;/q;+2;2*-1.
What are the key properties of calcium;2,6-dimethylbenzenesulfonic acid;hydride?
calcium;2,6-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;2,6-dimethylbenzenesulfonic acid;hydride is sourced from PubChem (CID 174636725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).