octyl (2R)-2-sulfooxypropanoate

C11H22O6S — CID 129387074

IUPACoctyl (2R)-2-sulfooxypropanoate
SMILESCCCCCCCCOC(=O)[C@@H](C)OS(=O)(=O)O
InChIInChI=1S/C11H22O6S/c1-3-4-5-6-7-8-9-16-11(12)10(2)17-18(13,14)15/h10H,3-9H2,1-2H3,(H,13,14,15)/t10-/m1/s1
InChIKeyPDWPECNRYCPODU-SNVBAGLBSA-N
MW282.36 g/mol
LogP2.10
Rot. Bonds10

About octyl (2R)-2-sulfooxypropanoate

octyl (2R)-2-sulfooxypropanoate (PubChem CID 129387074) has the molecular formula C11H22O6S and a molecular weight of 282.36 g/mol. Its IUPAC name is octyl (2R)-2-sulfooxypropanoate.

Molecular Properties

Compound Nameoctyl (2R)-2-sulfooxypropanoate
PubChem CID129387074
Molecular FormulaC11H22O6S
Molecular Weight282.36 g/mol
Exact Mass282.11
IUPAC Nameoctyl (2R)-2-sulfooxypropanoate
SMILESCCCCCCCCOC(=O)[C@@H](C)OS(=O)(=O)O
InChIInChI=1S/C11H22O6S/c1-3-4-5-6-7-8-9-16-11(12)10(2)17-18(13,14)15/h10H,3-9H2,1-2H3,(H,13,14,15)/t10-/m1/s1
InChIKeyPDWPECNRYCPODU-SNVBAGLBSA-N
XLogP2.10
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.10
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

octadecyl 2-sulfooxypropanoate
CID 18954974
hexyl (2R)-2-(chloromethylsulfonyloxy)propanoate
CID 139966314
pentyl (2R)-2-(chloromethylsulfonyloxy)propanoate
CID 139966318
hexyl 3-sulfooxybutanoate
CID 18955074
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 octyl (2R)-2-sulfooxypropanoate?
The IUPAC name of octyl (2R)-2-sulfooxypropanoate (CID 129387074) is octyl (2R)-2-sulfooxypropanoate.
What is the SMILES notation for octyl (2R)-2-sulfooxypropanoate?
The canonical SMILES for octyl (2R)-2-sulfooxypropanoate is CCCCCCCCOC(=O)[C@@H](C)OS(=O)(=O)O.
What is the InChIKey of octyl (2R)-2-sulfooxypropanoate?
The InChIKey is PDWPECNRYCPODU-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H22O6S/c1-3-4-5-6-7-8-9-16-11(12)10(2)17-18(13,14)15/h10H,3-9H2,1-2H3,(H,13,14,15)/t10-/m1/s1.
What are the key properties of octyl (2R)-2-sulfooxypropanoate?
octyl (2R)-2-sulfooxypropanoate has a molecular weight of 282.36 g/mol, XLogP of 2.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2R)-2-sulfooxypropanoate is sourced from PubChem (CID 129387074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).