calcium;decyl naphthalene-1-sulfonate;hydride

C20H30CaO3S — CID 175405341

IUPACcalcium;decyl naphthalene-1-sulfonate;hydride
SMILESCCCCCCCCCCOS(=O)(=O)c1cccc2ccccc12.[Ca+2].[H-].[H-]
InChIInChI=1S/C20H28O3S.Ca.2H/c1-2-3-4-5-6-7-8-11-17-23-24(21,22)20-16-12-14-18-13-9-10-15-19(18)20;;;/h9-10,12-16H,2-8,11,17H2,1H3;;;/q;+2;2*-1
InChIKeyXFFOTVPDNYTXFL-UHFFFAOYSA-N
MW390.60 g/mol
LogP5.53
Rot. Bonds11

About calcium;decyl naphthalene-1-sulfonate;hydride

calcium;decyl naphthalene-1-sulfonate;hydride (PubChem CID 175405341) has the molecular formula C20H30CaO3S and a molecular weight of 390.60 g/mol. Its IUPAC name is calcium;decyl naphthalene-1-sulfonate;hydride.

Molecular Properties

Compound Namecalcium;decyl naphthalene-1-sulfonate;hydride
PubChem CID175405341
Molecular FormulaC20H30CaO3S
Molecular Weight390.60 g/mol
Exact Mass390.15
IUPAC Namecalcium;decyl naphthalene-1-sulfonate;hydride
SMILESCCCCCCCCCCOS(=O)(=O)c1cccc2ccccc12.[Ca+2].[H-].[H-]
InChIInChI=1S/C20H28O3S.Ca.2H/c1-2-3-4-5-6-7-8-11-17-23-24(21,22)20-16-12-14-18-13-9-10-15-19(18)20;;;/h9-10,12-16H,2-8,11,17H2,1H3;;;/q;+2;2*-1
InChIKeyXFFOTVPDNYTXFL-UHFFFAOYSA-N
XLogP5.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.60
LogP ≤ 55.53
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

calcium;dodecyl naphthalene-1-sulfonate;hydride
CID 173445411
calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate
CID 174802695
sodium;hydride;octyl naphthalene-1-sulfonate
CID 173042835
tetracosyl naphthalene-1-sulfonate
CID 158617627
CID 160937661
CID 160937661
CID 57352872
CID 57352872
sodium;butyl naphthalene-1-sulfonate;dodecane
CID 159299814
dioctyl naphthalene-1,2-disulfonate
CID 154410963
tridecyl 2-methylbenzenesulfonate
CID 173454644
hexyl 4-hydroxynaphthalene-1-sulfonate
CID 23325951
octadecyl 2,3-dimethylbenzenesulfonate
CID 57356383
CID 173257865
CID 173257865

Frequently Asked Questions

What is the IUPAC name of calcium;decyl naphthalene-1-sulfonate;hydride?
The IUPAC name of calcium;decyl naphthalene-1-sulfonate;hydride (CID 175405341) is calcium;decyl naphthalene-1-sulfonate;hydride.
What is the SMILES notation for calcium;decyl naphthalene-1-sulfonate;hydride?
The canonical SMILES for calcium;decyl naphthalene-1-sulfonate;hydride is CCCCCCCCCCOS(=O)(=O)c1cccc2ccccc12.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;decyl naphthalene-1-sulfonate;hydride?
The InChIKey is XFFOTVPDNYTXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3S.Ca.2H/c1-2-3-4-5-6-7-8-11-17-23-24(21,22)20-16-12-14-18-13-9-10-15-19(18)20;;;/h9-10,12-16H,2-8,11,17H2,1H3;;;/q;+2;2*-1.
What are the key properties of calcium;decyl naphthalene-1-sulfonate;hydride?
calcium;decyl naphthalene-1-sulfonate;hydride has a molecular weight of 390.60 g/mol, XLogP of 5.53, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;decyl naphthalene-1-sulfonate;hydride is sourced from PubChem (CID 175405341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).