2,3-didodecyl-2-sulfopentanedioic acid

C29H56O7S — CID 139794809

IUPAC2,3-didodecyl-2-sulfopentanedioic acid
SMILESCCCCCCCCCCCCC(CC(=O)O)C(CCCCCCCCCCCC)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C29H56O7S/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-27(30)31)29(28(32)33,37(34,35)36)24-22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,30,31)(H,32,33)(H,34,35,36)
InChIKeyDFTVSJSYNJVHEG-UHFFFAOYSA-N
MW548.83 g/mol
LogP8.41
Rot. Bonds27

About 2,3-didodecyl-2-sulfopentanedioic acid

2,3-didodecyl-2-sulfopentanedioic acid (PubChem CID 139794809) has the molecular formula C29H56O7S and a molecular weight of 548.83 g/mol. Its IUPAC name is 2,3-didodecyl-2-sulfopentanedioic acid.

Molecular Properties

Compound Name2,3-didodecyl-2-sulfopentanedioic acid
PubChem CID139794809
Molecular FormulaC29H56O7S
Molecular Weight548.83 g/mol
Exact Mass548.37
IUPAC Name2,3-didodecyl-2-sulfopentanedioic acid
SMILESCCCCCCCCCCCCC(CC(=O)O)C(CCCCCCCCCCCC)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C29H56O7S/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-27(30)31)29(28(32)33,37(34,35)36)24-22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,30,31)(H,32,33)(H,34,35,36)
InChIKeyDFTVSJSYNJVHEG-UHFFFAOYSA-N
XLogP8.41
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.83
LogP ≤ 58.41
H-Bond Donors ≤ 53
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

azane;2,3-didecyl-2-sulfobutanedioic acid
CID 173238885
azane;2,3-didodecyl-2-sulfobutanedioic acid
CID 173066079
dipotassium;2,3-didecyl-2-sulfopentanedioate
CID 139794804
disodium;2-sulfo-2,3-di(tetradecyl)pentanedioate
CID 139794845
disodium;2,3-di(hexacosyl)-2-sulfopentanedioate
CID 139794799
2-sulfo-2-(1-sulfoethyl)octadecanoic acid
CID 173114289
magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride
CID 174056116
potassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride
CID 173155049
sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride
CID 173009804
azane;3-ethyl-2-hexyl-2-sulfobutanedioic acid
CID 174630918
2,3-dibutyl-2-octyldecanoic acid
CID 87603742
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686

Frequently Asked Questions

What is the IUPAC name of 2,3-didodecyl-2-sulfopentanedioic acid?
The IUPAC name of 2,3-didodecyl-2-sulfopentanedioic acid (CID 139794809) is 2,3-didodecyl-2-sulfopentanedioic acid.
What is the SMILES notation for 2,3-didodecyl-2-sulfopentanedioic acid?
The canonical SMILES for 2,3-didodecyl-2-sulfopentanedioic acid is CCCCCCCCCCCCC(CC(=O)O)C(CCCCCCCCCCCC)(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2,3-didodecyl-2-sulfopentanedioic acid?
The InChIKey is DFTVSJSYNJVHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O7S/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-27(30)31)29(28(32)33,37(34,35)36)24-22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,30,31)(H,32,33)(H,34,35,36).
What are the key properties of 2,3-didodecyl-2-sulfopentanedioic acid?
2,3-didodecyl-2-sulfopentanedioic acid has a molecular weight of 548.83 g/mol, XLogP of 8.41, 27 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-didodecyl-2-sulfopentanedioic acid is sourced from PubChem (CID 139794809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).