13-(2-hydroxypropyl)pentacosan-13-yl hydrogen sulfate

C28H58O5S — CID 141017860

IUPAC13-(2-hydroxypropyl)pentacosan-13-yl hydrogen sulfate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(CC(C)O)OS(=O)(=O)O
InChIInChI=1S/C28H58O5S/c1-4-6-8-10-12-14-16-18-20-22-24-28(26-27(3)29,33-34(30,31)32)25-23-21-19-17-15-13-11-9-7-5-2/h27,29H,4-26H2,1-3H3,(H,30,31,32)
InChIKeyODCLYCVUTBFPNF-UHFFFAOYSA-N
MW506.83 g/mol
LogP8.94
Rot. Bonds26

About 13-(2-hydroxypropyl)pentacosan-13-yl hydrogen sulfate

13-(2-hydroxypropyl)pentacosan-13-yl hydrogen sulfate (PubChem CID 141017860) has the molecular formula C28H58O5S and a molecular weight of 506.83 g/mol. Its IUPAC name is 13-(2-hydroxypropyl)pentacosan-13-yl hydrogen sulfate.

Molecular Properties

Compound Name13-(2-hydroxypropyl)pentacosan-13-yl hydrogen sulfate
PubChem CID141017860
Molecular FormulaC28H58O5S
Molecular Weight506.83 g/mol
Exact Mass506.40
IUPAC Name13-(2-hydroxypropyl)pentacosan-13-yl hydrogen sulfate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(CC(C)O)OS(=O)(=O)O
InChIInChI=1S/C28H58O5S/c1-4-6-8-10-12-14-16-18-20-22-24-28(26-27(3)29,33-34(30,31)32)25-23-21-19-17-15-13-11-9-7-5-2/h27,29H,4-26H2,1-3H3,(H,30,31,32)
InChIKeyODCLYCVUTBFPNF-UHFFFAOYSA-N
XLogP8.94
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.83
LogP ≤ 58.94
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

19-(2-hydroxypropyl)heptatriacontan-19-yl hydrogen sulfate
CID 141017866
azanium 13-(2-hydroxypropyl)pentacosan-13-yl sulfate
CID 141017859
(15-decyl-14-fluorooctacosan-14-yl) hydrogen sulfate
CID 175528705
1-(13-decylhexacosan-13-yloxy)propan-2-ol
CID 118040395
1,1-diethoxydodecyl hydrogen sulfate
CID 22673001
heptane;propan-2-ol;sulfuric acid
CID 87329461
4,4-dimethyldecan-2-ol
CID 19931322
hexadecyl 2-hexyl-3-methyl-2-sulfooxytridecanoate
CID 18955105
pentadecan-2-yloxy hydrogen sulfate
CID 141299073
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
[(Z)-2-methyltricos-14-en-2-yl] hydrogen sulfate
CID 141087746
13-dodecylpentacosan-13-yl acetate
CID 57064481

Frequently Asked Questions

What is the IUPAC name of 13-(2-hydroxypropyl)pentacosan-13-yl hydrogen sulfate?
The IUPAC name of 13-(2-hydroxypropyl)pentacosan-13-yl hydrogen sulfate (CID 141017860) is 13-(2-hydroxypropyl)pentacosan-13-yl hydrogen sulfate.
What is the SMILES notation for 13-(2-hydroxypropyl)pentacosan-13-yl hydrogen sulfate?
The canonical SMILES for 13-(2-hydroxypropyl)pentacosan-13-yl hydrogen sulfate is CCCCCCCCCCCCC(CCCCCCCCCCCC)(CC(C)O)OS(=O)(=O)O.
What is the InChIKey of 13-(2-hydroxypropyl)pentacosan-13-yl hydrogen sulfate?
The InChIKey is ODCLYCVUTBFPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O5S/c1-4-6-8-10-12-14-16-18-20-22-24-28(26-27(3)29,33-34(30,31)32)25-23-21-19-17-15-13-11-9-7-5-2/h27,29H,4-26H2,1-3H3,(H,30,31,32).
What are the key properties of 13-(2-hydroxypropyl)pentacosan-13-yl hydrogen sulfate?
13-(2-hydroxypropyl)pentacosan-13-yl hydrogen sulfate has a molecular weight of 506.83 g/mol, XLogP of 8.94, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-hydroxypropyl)pentacosan-13-yl hydrogen sulfate is sourced from PubChem (CID 141017860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).