octadecyl 2-sulfooxypropanoate

C21H42O6S — CID 18954974

IUPACoctadecyl 2-sulfooxypropanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)OS(=O)(=O)O
InChIInChI=1S/C21H42O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-21(22)20(2)27-28(23,24)25/h20H,3-19H2,1-2H3,(H,23,24,25)
InChIKeyYWYKLLPSMQYNTO-UHFFFAOYSA-N
MW422.63 g/mol
LogP6.00
Rot. Bonds20

About octadecyl 2-sulfooxypropanoate

octadecyl 2-sulfooxypropanoate (PubChem CID 18954974) has the molecular formula C21H42O6S and a molecular weight of 422.63 g/mol. Its IUPAC name is octadecyl 2-sulfooxypropanoate.

Molecular Properties

Compound Nameoctadecyl 2-sulfooxypropanoate
PubChem CID18954974
Molecular FormulaC21H42O6S
Molecular Weight422.63 g/mol
Exact Mass422.27
IUPAC Nameoctadecyl 2-sulfooxypropanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)OS(=O)(=O)O
InChIInChI=1S/C21H42O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-21(22)20(2)27-28(23,24)25/h20H,3-19H2,1-2H3,(H,23,24,25)
InChIKeyYWYKLLPSMQYNTO-UHFFFAOYSA-N
XLogP6.00
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.63
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

octyl (2R)-2-sulfooxypropanoate
CID 129387074
hexyl (2R)-2-(chloromethylsulfonyloxy)propanoate
CID 139966314
hexyl 3-sulfooxybutanoate
CID 18955074
pentyl (2R)-2-(chloromethylsulfonyloxy)propanoate
CID 139966318
sodium dodecyl 3-sulfooxybutanoate
CID 18955087
4-oxo-3-sulfooxy-4-tetradecoxybutanoic acid
CID 18955058
heptyl 2-ethoxypropanoate
CID 175702782
hexyl 2-phosphanyloxypropanoate
CID 19783897
2-dodecoxy-1-hydroxy-2-oxoethanesulfonic acid
CID 151419203
1-dodecoxyethyl hydrogen sulfate
CID 20975887
lithium;hexadecyl 2-hydroxypropanoate;hydride
CID 174573457
decyl 2-[(2-methylpropan-2-yl)oxy]propanoate
CID 175299623

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-sulfooxypropanoate?
The IUPAC name of octadecyl 2-sulfooxypropanoate (CID 18954974) is octadecyl 2-sulfooxypropanoate.
What is the SMILES notation for octadecyl 2-sulfooxypropanoate?
The canonical SMILES for octadecyl 2-sulfooxypropanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(C)OS(=O)(=O)O.
What is the InChIKey of octadecyl 2-sulfooxypropanoate?
The InChIKey is YWYKLLPSMQYNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-21(22)20(2)27-28(23,24)25/h20H,3-19H2,1-2H3,(H,23,24,25).
What are the key properties of octadecyl 2-sulfooxypropanoate?
octadecyl 2-sulfooxypropanoate has a molecular weight of 422.63 g/mol, XLogP of 6.00, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-sulfooxypropanoate is sourced from PubChem (CID 18954974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).