trisodium;2-(1-dodecoxyethoxy)-3-sulfonatobutanedioate

C18H31Na3O9S — CID 173449208

IUPACtrisodium;2-(1-dodecoxyethoxy)-3-sulfonatobutanedioate
SMILESCCCCCCCCCCCCOC(C)OC(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C18H34O9S.3Na/c1-3-4-5-6-7-8-9-10-11-12-13-26-14(2)27-15(17(19)20)16(18(21)22)28(23,24)25;;;/h14-16H,3-13H2,1-2H3,(H,19,20)(H,21,22)(H,23,24,25);;;/q;3*+1/p-3
InChIKeyYTVNPYLZKZQJIK-UHFFFAOYSA-K
MW492.47 g/mol
LogP-8.92
Rot. Bonds18

About trisodium;2-(1-dodecoxyethoxy)-3-sulfonatobutanedioate

trisodium;2-(1-dodecoxyethoxy)-3-sulfonatobutanedioate (PubChem CID 173449208) has the molecular formula C18H31Na3O9S and a molecular weight of 492.47 g/mol. Its IUPAC name is trisodium;2-(1-dodecoxyethoxy)-3-sulfonatobutanedioate.

Molecular Properties

Compound Nametrisodium;2-(1-dodecoxyethoxy)-3-sulfonatobutanedioate
PubChem CID173449208
Molecular FormulaC18H31Na3O9S
Molecular Weight492.47 g/mol
Exact Mass492.14
IUPAC Nametrisodium;2-(1-dodecoxyethoxy)-3-sulfonatobutanedioate
SMILESCCCCCCCCCCCCOC(C)OC(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C18H34O9S.3Na/c1-3-4-5-6-7-8-9-10-11-12-13-26-14(2)27-15(17(19)20)16(18(21)22)28(23,24)25;;;/h14-16H,3-13H2,1-2H3,(H,19,20)(H,21,22)(H,23,24,25);;;/q;3*+1/p-3
InChIKeyYTVNPYLZKZQJIK-UHFFFAOYSA-K
XLogP-8.92
TPSA155.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 5-8.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

trisodium;2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid;hydride
CID 173449207
2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid
CID 88802931
sodium 1-(1-dodecoxyethoxy)ethyl sulfate
CID 23719523
1-(1-hexoxyethoxy)ethanol
CID 22559456
potassium 2-(1-butoxyethoxy)propanoate
CID 23687851
1-dodecoxyethyl hydrogen sulfate
CID 20975887
azane;1-propan-2-yloxydodecane;sulfuric acid
CID 175080413
disodium;acetic acid;dodecyl sulfate;acetate
CID 172806476
sodium 2-butoxypropanoate
CID 141029680
2-(1-undecoxyethoxy)acetic acid
CID 122610996
CID 136849236
CID 136849236
sodium;1-decoxydecane;acetate
CID 154928791

Frequently Asked Questions

What is the IUPAC name of trisodium;2-(1-dodecoxyethoxy)-3-sulfonatobutanedioate?
The IUPAC name of trisodium;2-(1-dodecoxyethoxy)-3-sulfonatobutanedioate (CID 173449208) is trisodium;2-(1-dodecoxyethoxy)-3-sulfonatobutanedioate.
What is the SMILES notation for trisodium;2-(1-dodecoxyethoxy)-3-sulfonatobutanedioate?
The canonical SMILES for trisodium;2-(1-dodecoxyethoxy)-3-sulfonatobutanedioate is CCCCCCCCCCCCOC(C)OC(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-(1-dodecoxyethoxy)-3-sulfonatobutanedioate?
The InChIKey is YTVNPYLZKZQJIK-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H34O9S.3Na/c1-3-4-5-6-7-8-9-10-11-12-13-26-14(2)27-15(17(19)20)16(18(21)22)28(23,24)25;;;/h14-16H,3-13H2,1-2H3,(H,19,20)(H,21,22)(H,23,24,25);;;/q;3*+1/p-3.
What are the key properties of trisodium;2-(1-dodecoxyethoxy)-3-sulfonatobutanedioate?
trisodium;2-(1-dodecoxyethoxy)-3-sulfonatobutanedioate has a molecular weight of 492.47 g/mol, XLogP of -8.92, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-(1-dodecoxyethoxy)-3-sulfonatobutanedioate is sourced from PubChem (CID 173449208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).