sodium;2-dodecoxy-3-hydroxypropane-1-sulfonic acid;hydride

C15H33NaO5S — CID 173026378

IUPACsodium;2-dodecoxy-3-hydroxypropane-1-sulfonic acid;hydride
SMILESCCCCCCCCCCCCOC(CO)CS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C15H32O5S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-20-15(13-16)14-21(17,18)19;;/h15-16H,2-14H2,1H3,(H,17,18,19);;/q;+1;-1
InChIKeyRQARDTPPVOUROD-UHFFFAOYSA-N
MW348.48 g/mol
LogP0.29
Rot. Bonds15

About sodium;2-dodecoxy-3-hydroxypropane-1-sulfonic acid;hydride

sodium;2-dodecoxy-3-hydroxypropane-1-sulfonic acid;hydride (PubChem CID 173026378) has the molecular formula C15H33NaO5S and a molecular weight of 348.48 g/mol. Its IUPAC name is sodium;2-dodecoxy-3-hydroxypropane-1-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;2-dodecoxy-3-hydroxypropane-1-sulfonic acid;hydride
PubChem CID173026378
Molecular FormulaC15H33NaO5S
Molecular Weight348.48 g/mol
Exact Mass348.19
IUPAC Namesodium;2-dodecoxy-3-hydroxypropane-1-sulfonic acid;hydride
SMILESCCCCCCCCCCCCOC(CO)CS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C15H32O5S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-20-15(13-16)14-21(17,18)19;;/h15-16H,2-14H2,1H3,(H,17,18,19);;/q;+1;-1
InChIKeyRQARDTPPVOUROD-UHFFFAOYSA-N
XLogP0.29
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 50.29
H-Bond Donors ≤ 52
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

2-hexadecoxypropane-1,3-diol
CID 12924931
methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol
CID 71325331
2-dodecoxy-2-hydroxyethanesulfonic acid
CID 141033814
(2S)-3-methoxy-2-octadecoxypropan-1-ol
CID 22837281
2-tetradecoxydecan-1-ol
CID 155667265
3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol
CID 25022460
2-dodecoxytridecan-1-ol
CID 23171962
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
sodium;hydride;2-methoxypentadecane-1-sulfonic acid
CID 173458988
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135

Frequently Asked Questions

What is the IUPAC name of sodium;2-dodecoxy-3-hydroxypropane-1-sulfonic acid;hydride?
The IUPAC name of sodium;2-dodecoxy-3-hydroxypropane-1-sulfonic acid;hydride (CID 173026378) is sodium;2-dodecoxy-3-hydroxypropane-1-sulfonic acid;hydride.
What is the SMILES notation for sodium;2-dodecoxy-3-hydroxypropane-1-sulfonic acid;hydride?
The canonical SMILES for sodium;2-dodecoxy-3-hydroxypropane-1-sulfonic acid;hydride is CCCCCCCCCCCCOC(CO)CS(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;2-dodecoxy-3-hydroxypropane-1-sulfonic acid;hydride?
The InChIKey is RQARDTPPVOUROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O5S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-20-15(13-16)14-21(17,18)19;;/h15-16H,2-14H2,1H3,(H,17,18,19);;/q;+1;-1.
What are the key properties of sodium;2-dodecoxy-3-hydroxypropane-1-sulfonic acid;hydride?
sodium;2-dodecoxy-3-hydroxypropane-1-sulfonic acid;hydride has a molecular weight of 348.48 g/mol, XLogP of 0.29, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-dodecoxy-3-hydroxypropane-1-sulfonic acid;hydride is sourced from PubChem (CID 173026378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).