sodium;hydride;1-(16-methylheptadecanoyloxy)propane-1-sulfonic acid

C21H43NaO5S — CID 173417770

IUPACsodium;hydride;1-(16-methylheptadecanoyloxy)propane-1-sulfonic acid
SMILESCCC(OC(=O)CCCCCCCCCCCCCCC(C)C)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C21H42O5S.Na.H/c1-4-21(27(23,24)25)26-20(22)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19(2)3;;/h19,21H,4-18H2,1-3H3,(H,23,24,25);;/q;+1;-1
InChIKeyAXGUODYPMZLCFT-UHFFFAOYSA-N
MW430.63 g/mol
LogP3.39
Rot. Bonds18

About sodium;hydride;1-(16-methylheptadecanoyloxy)propane-1-sulfonic acid

sodium;hydride;1-(16-methylheptadecanoyloxy)propane-1-sulfonic acid (PubChem CID 173417770) has the molecular formula C21H43NaO5S and a molecular weight of 430.63 g/mol. Its IUPAC name is sodium;hydride;1-(16-methylheptadecanoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;1-(16-methylheptadecanoyloxy)propane-1-sulfonic acid
PubChem CID173417770
Molecular FormulaC21H43NaO5S
Molecular Weight430.63 g/mol
Exact Mass430.27
IUPAC Namesodium;hydride;1-(16-methylheptadecanoyloxy)propane-1-sulfonic acid
SMILESCCC(OC(=O)CCCCCCCCCCCCCCC(C)C)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C21H42O5S.Na.H/c1-4-21(27(23,24)25)26-20(22)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19(2)3;;/h19,21H,4-18H2,1-3H3,(H,23,24,25);;/q;+1;-1
InChIKeyAXGUODYPMZLCFT-UHFFFAOYSA-N
XLogP3.39
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.63
LogP ≤ 53.39
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

sodium;1-dodecanoyloxyhexane-1-sulfonic acid;hydride
CID 174412576
1-(8-methylnonanoyloxy)butyl 8-methylnonanoate
CID 152618538
propan-2-yl 6-methylheptanoate
CID 23338189
[(3S)-octan-3-yl] 16-methylheptadecanoate
CID 124579030
icosan-9-yl 8-methylnonanoate
CID 141252273
heptadecan-9-yl 9-methyldecanoate
CID 168796199
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
ethyl 17-methyloctadecanoate
CID 122524767
7-methyloctanoyl 6-methyloctanoate
CID 175540560
methyl 21-methyldocosanoate
CID 14178788
2-(10-methylundecanoyloxy)ethanesulfonic acid
CID 160680621
1,2-di(hexanoyloxy)ethanesulfonic acid
CID 15986971

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;1-(16-methylheptadecanoyloxy)propane-1-sulfonic acid?
The IUPAC name of sodium;hydride;1-(16-methylheptadecanoyloxy)propane-1-sulfonic acid (CID 173417770) is sodium;hydride;1-(16-methylheptadecanoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for sodium;hydride;1-(16-methylheptadecanoyloxy)propane-1-sulfonic acid?
The canonical SMILES for sodium;hydride;1-(16-methylheptadecanoyloxy)propane-1-sulfonic acid is CCC(OC(=O)CCCCCCCCCCCCCCC(C)C)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;1-(16-methylheptadecanoyloxy)propane-1-sulfonic acid?
The InChIKey is AXGUODYPMZLCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O5S.Na.H/c1-4-21(27(23,24)25)26-20(22)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19(2)3;;/h19,21H,4-18H2,1-3H3,(H,23,24,25);;/q;+1;-1.
What are the key properties of sodium;hydride;1-(16-methylheptadecanoyloxy)propane-1-sulfonic acid?
sodium;hydride;1-(16-methylheptadecanoyloxy)propane-1-sulfonic acid has a molecular weight of 430.63 g/mol, XLogP of 3.39, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;1-(16-methylheptadecanoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 173417770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).