disodium;hydride;4-methyl-3-phenylphosphanylbenzenesulfonic acid

C13H15Na2O3PS — CID 174769808

IUPACdisodium;hydride;4-methyl-3-phenylphosphanylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1Pc1ccccc1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C13H13O3PS.2Na.2H/c1-10-7-8-12(18(14,15)16)9-13(10)17-11-5-3-2-4-6-11;;;;/h2-9,17H,1H3,(H,14,15,16);;;;/q;2*+1;2*-1
InChIKeyCGODKAUQZDQBPM-UHFFFAOYSA-N
MW328.28 g/mol
LogP-3.90
Rot. Bonds3

About disodium;hydride;4-methyl-3-phenylphosphanylbenzenesulfonic acid

disodium;hydride;4-methyl-3-phenylphosphanylbenzenesulfonic acid (PubChem CID 174769808) has the molecular formula C13H15Na2O3PS and a molecular weight of 328.28 g/mol. Its IUPAC name is disodium;hydride;4-methyl-3-phenylphosphanylbenzenesulfonic acid.

Molecular Properties

Compound Namedisodium;hydride;4-methyl-3-phenylphosphanylbenzenesulfonic acid
PubChem CID174769808
Molecular FormulaC13H15Na2O3PS
Molecular Weight328.28 g/mol
Exact Mass328.03
IUPAC Namedisodium;hydride;4-methyl-3-phenylphosphanylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1Pc1ccccc1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C13H13O3PS.2Na.2H/c1-10-7-8-12(18(14,15)16)9-13(10)17-11-5-3-2-4-6-11;;;;/h2-9,17H,1H3,(H,14,15,16);;;;/q;2*+1;2*-1
InChIKeyCGODKAUQZDQBPM-UHFFFAOYSA-N
XLogP-3.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 5-3.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

disodium;benzenesulfonic acid;sulfate
CID 159561788
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
3-diphenylphosphanyl-4-methylbenzenesulfonic acid
CID 57230393
benzene;4-methylbenzenesulfonic acid
CID 22637252
calcium;3-chloro-4-methylbenzenesulfonic acid;hydride
CID 173480184
tricalcium;benzenesulfonic acid;hydride
CID 173198982
benzenesulfonic acid
CID 87196622
potassium benzenesulfonic acid
CID 19930600
benzenesulfonic acid;silane
CID 175365915
benzenesulfonic acid;manganese
CID 87184776

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;4-methyl-3-phenylphosphanylbenzenesulfonic acid?
The IUPAC name of disodium;hydride;4-methyl-3-phenylphosphanylbenzenesulfonic acid (CID 174769808) is disodium;hydride;4-methyl-3-phenylphosphanylbenzenesulfonic acid.
What is the SMILES notation for disodium;hydride;4-methyl-3-phenylphosphanylbenzenesulfonic acid?
The canonical SMILES for disodium;hydride;4-methyl-3-phenylphosphanylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1Pc1ccccc1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;4-methyl-3-phenylphosphanylbenzenesulfonic acid?
The InChIKey is CGODKAUQZDQBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13O3PS.2Na.2H/c1-10-7-8-12(18(14,15)16)9-13(10)17-11-5-3-2-4-6-11;;;;/h2-9,17H,1H3,(H,14,15,16);;;;/q;2*+1;2*-1.
What are the key properties of disodium;hydride;4-methyl-3-phenylphosphanylbenzenesulfonic acid?
disodium;hydride;4-methyl-3-phenylphosphanylbenzenesulfonic acid has a molecular weight of 328.28 g/mol, XLogP of -3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydride;4-methyl-3-phenylphosphanylbenzenesulfonic acid is sourced from PubChem (CID 174769808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).