3-[[4-(2-ethyl-2-sulfohexoxy)-4-oxobutanoyl]oxymethyl]heptane-3-sulfonic acid

C20H38O10S2 — CID 88760394

IUPAC3-[[4-(2-ethyl-2-sulfohexoxy)-4-oxobutanoyl]oxymethyl]heptane-3-sulfonic acid
SMILESCCCCC(CC)(COC(=O)CCC(=O)OCC(CC)(CCCC)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C20H38O10S2/c1-5-9-13-19(7-3,31(23,24)25)15-29-17(21)11-12-18(22)30-16-20(8-4,14-10-6-2)32(26,27)28/h5-16H2,1-4H3,(H,23,24,25)(H,26,27,28)
InChIKeyLKRAWFNUINJOQH-UHFFFAOYSA-N
MW502.65 g/mol
LogP3.31
Rot. Bonds17

About 3-[[4-(2-ethyl-2-sulfohexoxy)-4-oxobutanoyl]oxymethyl]heptane-3-sulfonic acid

3-[[4-(2-ethyl-2-sulfohexoxy)-4-oxobutanoyl]oxymethyl]heptane-3-sulfonic acid (PubChem CID 88760394) has the molecular formula C20H38O10S2 and a molecular weight of 502.65 g/mol. Its IUPAC name is 3-[[4-(2-ethyl-2-sulfohexoxy)-4-oxobutanoyl]oxymethyl]heptane-3-sulfonic acid.

Molecular Properties

Compound Name3-[[4-(2-ethyl-2-sulfohexoxy)-4-oxobutanoyl]oxymethyl]heptane-3-sulfonic acid
PubChem CID88760394
Molecular FormulaC20H38O10S2
Molecular Weight502.65 g/mol
Exact Mass502.19
IUPAC Name3-[[4-(2-ethyl-2-sulfohexoxy)-4-oxobutanoyl]oxymethyl]heptane-3-sulfonic acid
SMILESCCCCC(CC)(COC(=O)CCC(=O)OCC(CC)(CCCC)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C20H38O10S2/c1-5-9-13-19(7-3,31(23,24)25)15-29-17(21)11-12-18(22)30-16-20(8-4,14-10-6-2)32(26,27)28/h5-16H2,1-4H3,(H,23,24,25)(H,26,27,28)
InChIKeyLKRAWFNUINJOQH-UHFFFAOYSA-N
XLogP3.31
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1-difluoro-2-tridecanoyloxyethanesulfonic acid
CID 129070493
21-undecyltritetracontane-21-sulfonic acid
CID 175161908
3-ethylpentane-3-sulfonic acid
CID 20540424
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
CID 102060530
(2-butyl-2-methyloctyl) tetradecanoate
CID 138503941
(2-butyl-2-methyloctyl) hexadecanoate
CID 138503948
(1-oxo-1-propoxy-4-propyloctan-4-yl)phosphonic acid
CID 87358687
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-ethyl-2-sulfohexoxy)-4-oxobutanoyl]oxymethyl]heptane-3-sulfonic acid?
The IUPAC name of 3-[[4-(2-ethyl-2-sulfohexoxy)-4-oxobutanoyl]oxymethyl]heptane-3-sulfonic acid (CID 88760394) is 3-[[4-(2-ethyl-2-sulfohexoxy)-4-oxobutanoyl]oxymethyl]heptane-3-sulfonic acid.
What is the SMILES notation for 3-[[4-(2-ethyl-2-sulfohexoxy)-4-oxobutanoyl]oxymethyl]heptane-3-sulfonic acid?
The canonical SMILES for 3-[[4-(2-ethyl-2-sulfohexoxy)-4-oxobutanoyl]oxymethyl]heptane-3-sulfonic acid is CCCCC(CC)(COC(=O)CCC(=O)OCC(CC)(CCCC)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-[[4-(2-ethyl-2-sulfohexoxy)-4-oxobutanoyl]oxymethyl]heptane-3-sulfonic acid?
The InChIKey is LKRAWFNUINJOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O10S2/c1-5-9-13-19(7-3,31(23,24)25)15-29-17(21)11-12-18(22)30-16-20(8-4,14-10-6-2)32(26,27)28/h5-16H2,1-4H3,(H,23,24,25)(H,26,27,28).
What are the key properties of 3-[[4-(2-ethyl-2-sulfohexoxy)-4-oxobutanoyl]oxymethyl]heptane-3-sulfonic acid?
3-[[4-(2-ethyl-2-sulfohexoxy)-4-oxobutanoyl]oxymethyl]heptane-3-sulfonic acid has a molecular weight of 502.65 g/mol, XLogP of 3.31, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-ethyl-2-sulfohexoxy)-4-oxobutanoyl]oxymethyl]heptane-3-sulfonic acid is sourced from PubChem (CID 88760394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).