calcium;decyl benzenesulfonate;hydride

C16H28CaO3S — CID 173115657

IUPACcalcium;decyl benzenesulfonate;hydride
SMILESCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C16H26O3S.Ca.2H/c1-2-3-4-5-6-7-8-12-15-19-20(17,18)16-13-10-9-11-14-16;;;/h9-11,13-14H,2-8,12,15H2,1H3;;;/q;+2;2*-1
InChIKeyQYJHQDCOXAOFQX-UHFFFAOYSA-N
MW340.54 g/mol
LogP4.38
Rot. Bonds11

About calcium;decyl benzenesulfonate;hydride

calcium;decyl benzenesulfonate;hydride (PubChem CID 173115657) has the molecular formula C16H28CaO3S and a molecular weight of 340.54 g/mol. Its IUPAC name is calcium;decyl benzenesulfonate;hydride.

Molecular Properties

Compound Namecalcium;decyl benzenesulfonate;hydride
PubChem CID173115657
Molecular FormulaC16H28CaO3S
Molecular Weight340.54 g/mol
Exact Mass340.14
IUPAC Namecalcium;decyl benzenesulfonate;hydride
SMILESCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C16H26O3S.Ca.2H/c1-2-3-4-5-6-7-8-12-15-19-20(17,18)16-13-10-9-11-14-16;;;/h9-11,13-14H,2-8,12,15H2,1H3;;;/q;+2;2*-1
InChIKeyQYJHQDCOXAOFQX-UHFFFAOYSA-N
XLogP4.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

lithium;dodecyl benzenesulfonate;hydride
CID 173012007
sodium;hydride;tetradecyl benzenesulfonate
CID 173118998
potassium;hydride;pentadecyl benzenesulfonate
CID 173412768
tetrasodium;dodecyl benzenesulfonate;hydride
CID 175041944
CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
azane;tetradecyl benzenesulfonate
CID 87099151
CID 162312905
CID 162312905
alumane;dodecyl benzenesulfonate
CID 173065737

Frequently Asked Questions

What is the IUPAC name of calcium;decyl benzenesulfonate;hydride?
The IUPAC name of calcium;decyl benzenesulfonate;hydride (CID 173115657) is calcium;decyl benzenesulfonate;hydride.
What is the SMILES notation for calcium;decyl benzenesulfonate;hydride?
The canonical SMILES for calcium;decyl benzenesulfonate;hydride is CCCCCCCCCCOS(=O)(=O)c1ccccc1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;decyl benzenesulfonate;hydride?
The InChIKey is QYJHQDCOXAOFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3S.Ca.2H/c1-2-3-4-5-6-7-8-12-15-19-20(17,18)16-13-10-9-11-14-16;;;/h9-11,13-14H,2-8,12,15H2,1H3;;;/q;+2;2*-1.
What are the key properties of calcium;decyl benzenesulfonate;hydride?
calcium;decyl benzenesulfonate;hydride has a molecular weight of 340.54 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;decyl benzenesulfonate;hydride is sourced from PubChem (CID 173115657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).