sodium;1-dodecanoyloxyhexane-1-sulfonic acid;hydride

C18H37NaO5S — CID 174412576

IUPACsodium;1-dodecanoyloxyhexane-1-sulfonic acid;hydride
SMILESCCCCCCCCCCCC(=O)OC(CCCCC)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C18H36O5S.Na.H/c1-3-5-7-8-9-10-11-12-14-15-17(19)23-18(24(20,21)22)16-13-6-4-2;;/h18H,3-16H2,1-2H3,(H,20,21,22);;/q;+1;-1
InChIKeySLRMAMWLKPIRIC-UHFFFAOYSA-N
MW388.55 g/mol
LogP2.36
Rot. Bonds16

About sodium;1-dodecanoyloxyhexane-1-sulfonic acid;hydride

sodium;1-dodecanoyloxyhexane-1-sulfonic acid;hydride (PubChem CID 174412576) has the molecular formula C18H37NaO5S and a molecular weight of 388.55 g/mol. Its IUPAC name is sodium;1-dodecanoyloxyhexane-1-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;1-dodecanoyloxyhexane-1-sulfonic acid;hydride
PubChem CID174412576
Molecular FormulaC18H37NaO5S
Molecular Weight388.55 g/mol
Exact Mass388.23
IUPAC Namesodium;1-dodecanoyloxyhexane-1-sulfonic acid;hydride
SMILESCCCCCCCCCCCC(=O)OC(CCCCC)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C18H36O5S.Na.H/c1-3-5-7-8-9-10-11-12-14-15-17(19)23-18(24(20,21)22)16-13-6-4-2;;/h18H,3-16H2,1-2H3,(H,20,21,22);;/q;+1;-1
InChIKeySLRMAMWLKPIRIC-UHFFFAOYSA-N
XLogP2.36
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 52.36
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

(Z)-1-decanoyloxypentadec-10-ene-1-sulfonic acid
CID 174242889
sodium;hydride;1-(16-methylheptadecanoyloxy)propane-1-sulfonic acid
CID 173417770
1,2-di(hexanoyloxy)ethanesulfonic acid
CID 15986971
3,3-di(dodecanoyloxy)propane-1-sulfonic acid
CID 134882479
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
dodecan-3-yl pentadecanoate
CID 54131907
tetradecan-3-yl heptanoate
CID 146681550

Frequently Asked Questions

What is the IUPAC name of sodium;1-dodecanoyloxyhexane-1-sulfonic acid;hydride?
The IUPAC name of sodium;1-dodecanoyloxyhexane-1-sulfonic acid;hydride (CID 174412576) is sodium;1-dodecanoyloxyhexane-1-sulfonic acid;hydride.
What is the SMILES notation for sodium;1-dodecanoyloxyhexane-1-sulfonic acid;hydride?
The canonical SMILES for sodium;1-dodecanoyloxyhexane-1-sulfonic acid;hydride is CCCCCCCCCCCC(=O)OC(CCCCC)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;1-dodecanoyloxyhexane-1-sulfonic acid;hydride?
The InChIKey is SLRMAMWLKPIRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O5S.Na.H/c1-3-5-7-8-9-10-11-12-14-15-17(19)23-18(24(20,21)22)16-13-6-4-2;;/h18H,3-16H2,1-2H3,(H,20,21,22);;/q;+1;-1.
What are the key properties of sodium;1-dodecanoyloxyhexane-1-sulfonic acid;hydride?
sodium;1-dodecanoyloxyhexane-1-sulfonic acid;hydride has a molecular weight of 388.55 g/mol, XLogP of 2.36, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-dodecanoyloxyhexane-1-sulfonic acid;hydride is sourced from PubChem (CID 174412576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).