1-hexoxy-1-oxododecane-2-sulfonic acid

C18H36O5S — CID 19930611

IUPAC1-hexoxy-1-oxododecane-2-sulfonic acid
SMILESCCCCCCCCCCC(C(=O)OCCCCCC)S(=O)(=O)O
InChIInChI=1S/C18H36O5S/c1-3-5-7-9-10-11-12-13-15-17(24(20,21)22)18(19)23-16-14-8-6-4-2/h17H,3-16H2,1-2H3,(H,20,21,22)
InChIKeyAHHTVFLIVRLBHW-UHFFFAOYSA-N
MW364.55 g/mol
LogP4.90
Rot. Bonds16

About 1-hexoxy-1-oxododecane-2-sulfonic acid

1-hexoxy-1-oxododecane-2-sulfonic acid (PubChem CID 19930611) has the molecular formula C18H36O5S and a molecular weight of 364.55 g/mol. Its IUPAC name is 1-hexoxy-1-oxododecane-2-sulfonic acid.

Molecular Properties

Compound Name1-hexoxy-1-oxododecane-2-sulfonic acid
PubChem CID19930611
Molecular FormulaC18H36O5S
Molecular Weight364.55 g/mol
Exact Mass364.23
IUPAC Name1-hexoxy-1-oxododecane-2-sulfonic acid
SMILESCCCCCCCCCCC(C(=O)OCCCCCC)S(=O)(=O)O
InChIInChI=1S/C18H36O5S/c1-3-5-7-9-10-11-12-13-15-17(24(20,21)22)18(19)23-16-14-8-6-4-2/h17H,3-16H2,1-2H3,(H,20,21,22)
InChIKeyAHHTVFLIVRLBHW-UHFFFAOYSA-N
XLogP4.90
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.55
LogP ≤ 54.90
H-Bond Donors ≤ 51
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

1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid
CID 57317212
(2R)-1-ethoxy-1-oxododecane-2-sulfonic acid
CID 96570930
(2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid
CID 98160424
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
CID 87803052
CID 87803052
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
sodium 1-hexoxy-1-oxotetradecane-2-sulfonate
CID 101190657
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
1-oxo-1-phosphanyloxydodecane-2-sulfonic acid
CID 139630899
disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
CID 174803129
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739

Frequently Asked Questions

What is the IUPAC name of 1-hexoxy-1-oxododecane-2-sulfonic acid?
The IUPAC name of 1-hexoxy-1-oxododecane-2-sulfonic acid (CID 19930611) is 1-hexoxy-1-oxododecane-2-sulfonic acid.
What is the SMILES notation for 1-hexoxy-1-oxododecane-2-sulfonic acid?
The canonical SMILES for 1-hexoxy-1-oxododecane-2-sulfonic acid is CCCCCCCCCCC(C(=O)OCCCCCC)S(=O)(=O)O.
What is the InChIKey of 1-hexoxy-1-oxododecane-2-sulfonic acid?
The InChIKey is AHHTVFLIVRLBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O5S/c1-3-5-7-9-10-11-12-13-15-17(24(20,21)22)18(19)23-16-14-8-6-4-2/h17H,3-16H2,1-2H3,(H,20,21,22).
What are the key properties of 1-hexoxy-1-oxododecane-2-sulfonic acid?
1-hexoxy-1-oxododecane-2-sulfonic acid has a molecular weight of 364.55 g/mol, XLogP of 4.90, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxy-1-oxododecane-2-sulfonic acid is sourced from PubChem (CID 19930611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).