trisodium;2,2-didodecyl-3-sulfonatobutanedioate

C28H51Na3O7S — CID 172838495

IUPACtrisodium;2,2-didodecyl-3-sulfonatobutanedioate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C28H54O7S.3Na/c1-3-5-7-9-11-13-15-17-19-21-23-28(27(31)32,25(26(29)30)36(33,34)35)24-22-20-18-16-14-12-10-8-6-4-2;;;/h25H,3-24H2,1-2H3,(H,29,30)(H,31,32)(H,33,34,35);;;/q;3*+1/p-3
InChIKeyWMBTWRWAIZUJHA-UHFFFAOYSA-K
MW600.75 g/mol
LogP-3.98
Rot. Bonds26

About trisodium;2,2-didodecyl-3-sulfonatobutanedioate

trisodium;2,2-didodecyl-3-sulfonatobutanedioate (PubChem CID 172838495) has the molecular formula C28H51Na3O7S and a molecular weight of 600.75 g/mol. Its IUPAC name is trisodium;2,2-didodecyl-3-sulfonatobutanedioate.

Molecular Properties

Compound Nametrisodium;2,2-didodecyl-3-sulfonatobutanedioate
PubChem CID172838495
Molecular FormulaC28H51Na3O7S
Molecular Weight600.75 g/mol
Exact Mass600.30
IUPAC Nametrisodium;2,2-didodecyl-3-sulfonatobutanedioate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C28H54O7S.3Na/c1-3-5-7-9-11-13-15-17-19-21-23-28(27(31)32,25(26(29)30)36(33,34)35)24-22-20-18-16-14-12-10-8-6-4-2;;;/h25H,3-24H2,1-2H3,(H,29,30)(H,31,32)(H,33,34,35);;;/q;3*+1/p-3
InChIKeyWMBTWRWAIZUJHA-UHFFFAOYSA-K
XLogP-3.98
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.75
LogP ≤ 5-3.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze trisodium;2,2-didodecyl-3-sulfonatobutanedioate 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

trimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate)
CID 172840324
disodium;2,2-dihexyl-3-sulfobutanedioate
CID 87113414
disodium;2,2-di(hexacosyl)-3-sulfobutanedioate
CID 139794813
dilithium;2,2-di(docosyl)-3-sulfobutanedioate
CID 139794779
dilithium;2,2-dihexadecyl-3-sulfobutanedioate
CID 139794854
dilithium;2,2-di(hexacosyl)-3-sulfobutanedioate
CID 139794815
barium(2+);3-sulfo-2,2-di(tridecyl)butanedioate
CID 157075336
trisodium;2,2-bis(2-ethylhexyl)-3-sulfonatobutanedioate
CID 22320804
dipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate
CID 141499550
lithium;sodium;2-dodecyl-2-nonylpropanedioate
CID 139411097
lithium;sodium;2-octan-3-yl-2-octylpropanedioate
CID 139412058
disodium;2,2,3-tris-decyl-3-sulfobutanedioate
CID 87093854

Frequently Asked Questions

What is the IUPAC name of trisodium;2,2-didodecyl-3-sulfonatobutanedioate?
The IUPAC name of trisodium;2,2-didodecyl-3-sulfonatobutanedioate (CID 172838495) is trisodium;2,2-didodecyl-3-sulfonatobutanedioate.
What is the SMILES notation for trisodium;2,2-didodecyl-3-sulfonatobutanedioate?
The canonical SMILES for trisodium;2,2-didodecyl-3-sulfonatobutanedioate is CCCCCCCCCCCCC(CCCCCCCCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2,2-didodecyl-3-sulfonatobutanedioate?
The InChIKey is WMBTWRWAIZUJHA-UHFFFAOYSA-K. The full InChI is InChI=1S/C28H54O7S.3Na/c1-3-5-7-9-11-13-15-17-19-21-23-28(27(31)32,25(26(29)30)36(33,34)35)24-22-20-18-16-14-12-10-8-6-4-2;;;/h25H,3-24H2,1-2H3,(H,29,30)(H,31,32)(H,33,34,35);;;/q;3*+1/p-3.
What are the key properties of trisodium;2,2-didodecyl-3-sulfonatobutanedioate?
trisodium;2,2-didodecyl-3-sulfonatobutanedioate has a molecular weight of 600.75 g/mol, XLogP of -3.98, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2,2-didodecyl-3-sulfonatobutanedioate is sourced from PubChem (CID 172838495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).