5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)-3-sulfononanoic acid

C28H54O7S — CID 175565201

IUPAC5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)-3-sulfononanoic acid
SMILESCCCCC(CC)COC(=O)C(CC(CC)CCCC)(C(CC(CC)CCCC)C(=O)O)S(=O)(=O)O
InChIInChI=1S/C28H54O7S/c1-7-13-16-22(10-4)19-25(26(29)30)28(36(32,33)34,20-23(11-5)17-14-8-2)27(31)35-21-24(12-6)18-15-9-3/h22-25H,7-21H2,1-6H3,(H,29,30)(H,32,33,34)
InChIKeyOYCLJITYVFHGPW-UHFFFAOYSA-N
MW534.80 g/mol
LogP7.29
Rot. Bonds22

About 5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)-3-sulfononanoic acid

5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)-3-sulfononanoic acid (PubChem CID 175565201) has the molecular formula C28H54O7S and a molecular weight of 534.80 g/mol. Its IUPAC name is 5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)-3-sulfononanoic acid.

Molecular Properties

Compound Name5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)-3-sulfononanoic acid
PubChem CID175565201
Molecular FormulaC28H54O7S
Molecular Weight534.80 g/mol
Exact Mass534.36
IUPAC Name5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)-3-sulfononanoic acid
SMILESCCCCC(CC)COC(=O)C(CC(CC)CCCC)(C(CC(CC)CCCC)C(=O)O)S(=O)(=O)O
InChIInChI=1S/C28H54O7S/c1-7-13-16-22(10-4)19-25(26(29)30)28(36(32,33)34,20-23(11-5)17-14-8-2)27(31)35-21-24(12-6)18-15-9-3/h22-25H,7-21H2,1-6H3,(H,29,30)(H,32,33,34)
InChIKeyOYCLJITYVFHGPW-UHFFFAOYSA-N
XLogP7.29
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.80
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)-3-sulfononanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disilver;2,3-bis(2-ethylhexyl)-2-sulfobutanedioate
CID 87325770
2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021572
3-butoxycarbonyl-5-ethyl-3-sulfononanoic acid
CID 172810088
2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate
CID 91272918
2-ethylhexyl 2-aminoacetate;sulfuric acid
CID 174848868
2-ethylhexyl 2-amino-2-methylbutanoate
CID 79799240
1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate
CID 91714525
2-ethylhexyl 4-ethyl-2-methyloctanoate
CID 150137070
2-ethylhexyl 2,2,4,4-tetramethylpentanoate
CID 88906717
2-ethylhexyl 2-aminopropanoate;methanesulfonic acid
CID 137379032
acetic acid;2-ethylhexyl acetate
CID 159619780
2-ethylhexyl 2-aminohexanoate
CID 61303871

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)-3-sulfononanoic acid?
The IUPAC name of 5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)-3-sulfononanoic acid (CID 175565201) is 5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)-3-sulfononanoic acid.
What is the SMILES notation for 5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)-3-sulfononanoic acid?
The canonical SMILES for 5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)-3-sulfononanoic acid is CCCCC(CC)COC(=O)C(CC(CC)CCCC)(C(CC(CC)CCCC)C(=O)O)S(=O)(=O)O.
What is the InChIKey of 5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)-3-sulfononanoic acid?
The InChIKey is OYCLJITYVFHGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O7S/c1-7-13-16-22(10-4)19-25(26(29)30)28(36(32,33)34,20-23(11-5)17-14-8-2)27(31)35-21-24(12-6)18-15-9-3/h22-25H,7-21H2,1-6H3,(H,29,30)(H,32,33,34).
What are the key properties of 5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)-3-sulfononanoic acid?
5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)-3-sulfononanoic acid has a molecular weight of 534.80 g/mol, XLogP of 7.29, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)-3-sulfononanoic acid is sourced from PubChem (CID 175565201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).