hexyl 3-sulfooxybutanoate

C10H20O6S — CID 18955074

IUPAChexyl 3-sulfooxybutanoate
SMILESCCCCCCOC(=O)CC(C)OS(=O)(=O)O
InChIInChI=1S/C10H20O6S/c1-3-4-5-6-7-15-10(11)8-9(2)16-17(12,13)14/h9H,3-8H2,1-2H3,(H,12,13,14)
InChIKeyHDFWETBUMAXHJF-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.71
Rot. Bonds9

About hexyl 3-sulfooxybutanoate

hexyl 3-sulfooxybutanoate (PubChem CID 18955074) has the molecular formula C10H20O6S and a molecular weight of 268.33 g/mol. Its IUPAC name is hexyl 3-sulfooxybutanoate.

Molecular Properties

Compound Namehexyl 3-sulfooxybutanoate
PubChem CID18955074
Molecular FormulaC10H20O6S
Molecular Weight268.33 g/mol
Exact Mass268.10
IUPAC Namehexyl 3-sulfooxybutanoate
SMILESCCCCCCOC(=O)CC(C)OS(=O)(=O)O
InChIInChI=1S/C10H20O6S/c1-3-4-5-6-7-15-10(11)8-9(2)16-17(12,13)14/h9H,3-8H2,1-2H3,(H,12,13,14)
InChIKeyHDFWETBUMAXHJF-UHFFFAOYSA-N
XLogP1.71
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.71
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

sodium dodecyl 3-sulfooxybutanoate
CID 18955087
octadecyl 2-sulfooxypropanoate
CID 18954974
4-dodecoxy-4-oxobutane-2-sulfonic acid
CID 89364085
octyl (2R)-2-sulfooxypropanoate
CID 129387074
2-hexacosoxy-2-oxoethanesulfonic acid
CID 86750635
nonyl 3-methylbutanoate
CID 5463914
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
decyl 3-acetyloxybutanoate
CID 162352833
CID 88820097
CID 88820097
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
dodecyl 3-hydroxybutanoate
CID 18955122
CID 87803052
CID 87803052

Frequently Asked Questions

What is the IUPAC name of hexyl 3-sulfooxybutanoate?
The IUPAC name of hexyl 3-sulfooxybutanoate (CID 18955074) is hexyl 3-sulfooxybutanoate.
What is the SMILES notation for hexyl 3-sulfooxybutanoate?
The canonical SMILES for hexyl 3-sulfooxybutanoate is CCCCCCOC(=O)CC(C)OS(=O)(=O)O.
What is the InChIKey of hexyl 3-sulfooxybutanoate?
The InChIKey is HDFWETBUMAXHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O6S/c1-3-4-5-6-7-15-10(11)8-9(2)16-17(12,13)14/h9H,3-8H2,1-2H3,(H,12,13,14).
What are the key properties of hexyl 3-sulfooxybutanoate?
hexyl 3-sulfooxybutanoate has a molecular weight of 268.33 g/mol, XLogP of 1.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-sulfooxybutanoate is sourced from PubChem (CID 18955074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).