calcium;hydride;sulfo octadecanoate

C18H38CaO5S — CID 173018133

IUPACcalcium;hydride;sulfo octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OS(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C18H36O5S.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)23-24(20,21)22;;;/h2-17H2,1H3,(H,20,21,22);;;/q;+2;2*-1
InChIKeyRBTHBZPKEDWWLQ-UHFFFAOYSA-N
MW406.64 g/mol
LogP5.44
Rot. Bonds17

About calcium;hydride;sulfo octadecanoate

calcium;hydride;sulfo octadecanoate (PubChem CID 173018133) has the molecular formula C18H38CaO5S and a molecular weight of 406.64 g/mol. Its IUPAC name is calcium;hydride;sulfo octadecanoate.

Molecular Properties

Compound Namecalcium;hydride;sulfo octadecanoate
PubChem CID173018133
Molecular FormulaC18H38CaO5S
Molecular Weight406.64 g/mol
Exact Mass406.21
IUPAC Namecalcium;hydride;sulfo octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OS(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C18H36O5S.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)23-24(20,21)22;;;/h2-17H2,1H3,(H,20,21,22);;;/q;+2;2*-1
InChIKeyRBTHBZPKEDWWLQ-UHFFFAOYSA-N
XLogP5.44
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.64
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

dodecanoic acid;4-oxo-4-sulfooxybutanoic acid
CID 159609759
disodium;hydride;4-O-sulfo 1-O-tridecyl butanedioate
CID 173122737
4-O-sulfo 1-O-tridecyl butanedioate
CID 87626037
sodium;2-(methylamino)acetate;sulfo dodecanoate
CID 175707904
benzenesulfonic acid;sulfo hexanoate
CID 88733757
lithium;hydride;octadecanoyl octadecanoate
CID 173213572
sodium;hydride;sulfo (Z,12R)-12-hydroxyoctadec-9-enoate
CID 173458027
lithium;hydride;octadecaneperoxoic acid
CID 173037900
potassium;hydride;2-hydroxyethylsulfonyl decanoate
CID 173291216
1-O-[[(Z)-octadec-9-enoyl]amino] 4-O-sulfo butanedioate
CID 175365208
1-O-octan-3-yl 4-O-sulfo butanedioate
CID 159094394
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;sulfo octadecanoate?
The IUPAC name of calcium;hydride;sulfo octadecanoate (CID 173018133) is calcium;hydride;sulfo octadecanoate.
What is the SMILES notation for calcium;hydride;sulfo octadecanoate?
The canonical SMILES for calcium;hydride;sulfo octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OS(=O)(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;sulfo octadecanoate?
The InChIKey is RBTHBZPKEDWWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O5S.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)23-24(20,21)22;;;/h2-17H2,1H3,(H,20,21,22);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;sulfo octadecanoate?
calcium;hydride;sulfo octadecanoate has a molecular weight of 406.64 g/mol, XLogP of 5.44, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;sulfo octadecanoate is sourced from PubChem (CID 173018133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).