calcium;hydride;2-octylbenzenesulfonic acid

C14H24CaO3S — CID 175405346

IUPACcalcium;hydride;2-octylbenzenesulfonic acid
SMILESCCCCCCCCc1ccccc1S(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C14H22O3S.Ca.2H/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)18(15,16)17;;;/h8-9,11-12H,2-7,10H2,1H3,(H,15,16,17);;;/q;+2;2*-1
InChIKeyHIJFPUOBRVMHKB-UHFFFAOYSA-N
MW312.49 g/mol
LogP3.68
Rot. Bonds8

About calcium;hydride;2-octylbenzenesulfonic acid

calcium;hydride;2-octylbenzenesulfonic acid (PubChem CID 175405346) has the molecular formula C14H24CaO3S and a molecular weight of 312.49 g/mol. Its IUPAC name is calcium;hydride;2-octylbenzenesulfonic acid.

Molecular Properties

Compound Namecalcium;hydride;2-octylbenzenesulfonic acid
PubChem CID175405346
Molecular FormulaC14H24CaO3S
Molecular Weight312.49 g/mol
Exact Mass312.11
IUPAC Namecalcium;hydride;2-octylbenzenesulfonic acid
SMILESCCCCCCCCc1ccccc1S(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C14H22O3S.Ca.2H/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)18(15,16)17;;;/h8-9,11-12H,2-7,10H2,1H3,(H,15,16,17);;;/q;+2;2*-1
InChIKeyHIJFPUOBRVMHKB-UHFFFAOYSA-N
XLogP3.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486
2-docosylbenzenesulfonic acid
CID 14818387
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
sodium 2-decylbenzenesulfonic acid
CID 23072893
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;methane
CID 160798835
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312
dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride
CID 173439099
potassium;2-butylbenzenesulfonic acid;hydride
CID 173092606
2-dodecylbenzenesulfonic acid;tetradecylphosphane
CID 173056840
2-[12-(octylamino)dodecyl]benzenesulfonic acid
CID 71371214

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;2-octylbenzenesulfonic acid?
The IUPAC name of calcium;hydride;2-octylbenzenesulfonic acid (CID 175405346) is calcium;hydride;2-octylbenzenesulfonic acid.
What is the SMILES notation for calcium;hydride;2-octylbenzenesulfonic acid?
The canonical SMILES for calcium;hydride;2-octylbenzenesulfonic acid is CCCCCCCCc1ccccc1S(=O)(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;2-octylbenzenesulfonic acid?
The InChIKey is HIJFPUOBRVMHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S.Ca.2H/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)18(15,16)17;;;/h8-9,11-12H,2-7,10H2,1H3,(H,15,16,17);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;2-octylbenzenesulfonic acid?
calcium;hydride;2-octylbenzenesulfonic acid has a molecular weight of 312.49 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;2-octylbenzenesulfonic acid is sourced from PubChem (CID 175405346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).