1,2-di(hexanoyloxy)ethanesulfonic acid

C14H26O7S — CID 15986971

IUPAC1,2-di(hexanoyloxy)ethanesulfonic acid
SMILESCCCCCC(=O)OCC(OC(=O)CCCCC)S(=O)(=O)O
InChIInChI=1S/C14H26O7S/c1-3-5-7-9-12(15)20-11-14(22(17,18)19)21-13(16)10-8-6-4-2/h14H,3-11H2,1-2H3,(H,17,18,19)
InChIKeyGXSIUJWZRJINMR-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.45
Rot. Bonds12

About 1,2-di(hexanoyloxy)ethanesulfonic acid

1,2-di(hexanoyloxy)ethanesulfonic acid (PubChem CID 15986971) has the molecular formula C14H26O7S and a molecular weight of 338.42 g/mol. Its IUPAC name is 1,2-di(hexanoyloxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,2-di(hexanoyloxy)ethanesulfonic acid
PubChem CID15986971
Molecular FormulaC14H26O7S
Molecular Weight338.42 g/mol
Exact Mass338.14
IUPAC Name1,2-di(hexanoyloxy)ethanesulfonic acid
SMILESCCCCCC(=O)OCC(OC(=O)CCCCC)S(=O)(=O)O
InChIInChI=1S/C14H26O7S/c1-3-5-7-9-12(15)20-11-14(22(17,18)19)21-13(16)10-8-6-4-2/h14H,3-11H2,1-2H3,(H,17,18,19)
InChIKeyGXSIUJWZRJINMR-UHFFFAOYSA-N
XLogP2.45
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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;1-dodecanoyloxyhexane-1-sulfonic acid;hydride
CID 174412576
CID 172717430
CID 172717430
2-heptadecanoyloxybutyl heptadecanoate
CID 59907199
1-heptadecanoyloxybutan-2-yl octadecanoate
CID 70695679
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828
[(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate
CID 131812021
(3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate
CID 545606
[(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate
CID 131778846

Frequently Asked Questions

What is the IUPAC name of 1,2-di(hexanoyloxy)ethanesulfonic acid?
The IUPAC name of 1,2-di(hexanoyloxy)ethanesulfonic acid (CID 15986971) is 1,2-di(hexanoyloxy)ethanesulfonic acid.
What is the SMILES notation for 1,2-di(hexanoyloxy)ethanesulfonic acid?
The canonical SMILES for 1,2-di(hexanoyloxy)ethanesulfonic acid is CCCCCC(=O)OCC(OC(=O)CCCCC)S(=O)(=O)O.
What is the InChIKey of 1,2-di(hexanoyloxy)ethanesulfonic acid?
The InChIKey is GXSIUJWZRJINMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O7S/c1-3-5-7-9-12(15)20-11-14(22(17,18)19)21-13(16)10-8-6-4-2/h14H,3-11H2,1-2H3,(H,17,18,19).
What are the key properties of 1,2-di(hexanoyloxy)ethanesulfonic acid?
1,2-di(hexanoyloxy)ethanesulfonic acid has a molecular weight of 338.42 g/mol, XLogP of 2.45, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(hexanoyloxy)ethanesulfonic acid is sourced from PubChem (CID 15986971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).