1,2,3-trihydroxypropyl henicosane-1-sulfinate

C24H50O5S — CID 153301226

IUPAC1,2,3-trihydroxypropyl henicosane-1-sulfinate
SMILESCCCCCCCCCCCCCCCCCCCCCS(=O)OC(O)C(O)CO
InChIInChI=1S/C24H50O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(28)29-24(27)23(26)22-25/h23-27H,2-22H2,1H3
InChIKeyJSJDAHBXTNRKRY-UHFFFAOYSA-N
MW450.73 g/mol
LogP5.77
Rot. Bonds24

About 1,2,3-trihydroxypropyl henicosane-1-sulfinate

1,2,3-trihydroxypropyl henicosane-1-sulfinate (PubChem CID 153301226) has the molecular formula C24H50O5S and a molecular weight of 450.73 g/mol. Its IUPAC name is 1,2,3-trihydroxypropyl henicosane-1-sulfinate.

Molecular Properties

Compound Name1,2,3-trihydroxypropyl henicosane-1-sulfinate
PubChem CID153301226
Molecular FormulaC24H50O5S
Molecular Weight450.73 g/mol
Exact Mass450.34
IUPAC Name1,2,3-trihydroxypropyl henicosane-1-sulfinate
SMILESCCCCCCCCCCCCCCCCCCCCCS(=O)OC(O)C(O)CO
InChIInChI=1S/C24H50O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(28)29-24(27)23(26)22-25/h23-27H,2-22H2,1H3
InChIKeyJSJDAHBXTNRKRY-UHFFFAOYSA-N
XLogP5.77
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.73
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-hexadecoxypropane-1,2,3-triol
CID 22599446
1,2,3-trihydroxypropyl heptadecanoate
CID 140728349
1,2,3-trihydroxypropyl heptanoate
CID 140504504
3-dodecylsulfinylpropane-1,2-diol
CID 154087122
ethyl tridecane-1-sulfinate
CID 174876720
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
(2R,3R)-undecane-1,2,3-triol
CID 15641124
(2S,3S)-decane-1,2,3-triol
CID 12619492
tetradecylsulfinylmethanol
CID 88782233
1-iododecyl hydrogen sulfite
CID 175160280
pentakis((2S,3R)-butane-1,2,3,4-tetrol);2-heptylundecanoic acid
CID 158862106
pentadecane-1-sulfinic acid
CID 20739365

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trihydroxypropyl henicosane-1-sulfinate?
The IUPAC name of 1,2,3-trihydroxypropyl henicosane-1-sulfinate (CID 153301226) is 1,2,3-trihydroxypropyl henicosane-1-sulfinate.
What is the SMILES notation for 1,2,3-trihydroxypropyl henicosane-1-sulfinate?
The canonical SMILES for 1,2,3-trihydroxypropyl henicosane-1-sulfinate is CCCCCCCCCCCCCCCCCCCCCS(=O)OC(O)C(O)CO.
What is the InChIKey of 1,2,3-trihydroxypropyl henicosane-1-sulfinate?
The InChIKey is JSJDAHBXTNRKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(28)29-24(27)23(26)22-25/h23-27H,2-22H2,1H3.
What are the key properties of 1,2,3-trihydroxypropyl henicosane-1-sulfinate?
1,2,3-trihydroxypropyl henicosane-1-sulfinate has a molecular weight of 450.73 g/mol, XLogP of 5.77, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trihydroxypropyl henicosane-1-sulfinate is sourced from PubChem (CID 153301226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).