octadecyl 3-sulfooxypropanoate

C21H42O6S — CID 18955072

IUPACoctadecyl 3-sulfooxypropanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCOS(=O)(=O)O
InChIInChI=1S/C21H42O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-21(22)18-20-27-28(23,24)25/h2-20H2,1H3,(H,23,24,25)
InChIKeyMFUQSZRVJMQAEA-UHFFFAOYSA-N
MW422.63 g/mol
LogP6.00
Rot. Bonds21

About octadecyl 3-sulfooxypropanoate

octadecyl 3-sulfooxypropanoate (PubChem CID 18955072) has the molecular formula C21H42O6S and a molecular weight of 422.63 g/mol. Its IUPAC name is octadecyl 3-sulfooxypropanoate.

Molecular Properties

Compound Nameoctadecyl 3-sulfooxypropanoate
PubChem CID18955072
Molecular FormulaC21H42O6S
Molecular Weight422.63 g/mol
Exact Mass422.27
IUPAC Nameoctadecyl 3-sulfooxypropanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCOS(=O)(=O)O
InChIInChI=1S/C21H42O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-21(22)18-20-27-28(23,24)25/h2-20H2,1H3,(H,23,24,25)
InChIKeyMFUQSZRVJMQAEA-UHFFFAOYSA-N
XLogP6.00
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
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 2-sulfooxyacetate
CID 18955141
dodecyl 2-sulfooxyacetate
CID 18955024
4-O-sulfo 1-O-tridecyl butanedioate
CID 87626037
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
disodium;hydride;4-O-sulfo 1-O-tridecyl butanedioate
CID 173122737
2-ethyldodecyl 3-sulfooxypropanoate
CID 18955018
1-O-decyl 7-O-dodecyl heptanedioate
CID 91718463
nonacosyl tetradecanoate
CID 71598327
8-dodecanoyloxyoctyl dodecanoate
CID 141363934

Frequently Asked Questions

What is the IUPAC name of octadecyl 3-sulfooxypropanoate?
The IUPAC name of octadecyl 3-sulfooxypropanoate (CID 18955072) is octadecyl 3-sulfooxypropanoate.
What is the SMILES notation for octadecyl 3-sulfooxypropanoate?
The canonical SMILES for octadecyl 3-sulfooxypropanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCOS(=O)(=O)O.
What is the InChIKey of octadecyl 3-sulfooxypropanoate?
The InChIKey is MFUQSZRVJMQAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-21(22)18-20-27-28(23,24)25/h2-20H2,1H3,(H,23,24,25).
What are the key properties of octadecyl 3-sulfooxypropanoate?
octadecyl 3-sulfooxypropanoate has a molecular weight of 422.63 g/mol, XLogP of 6.00, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-sulfooxypropanoate is sourced from PubChem (CID 18955072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).