disodium;(E)-2-(1-sulfobutyl)-3-tridecylbut-2-enedioate

C21H36Na2O7S — CID 88844664

IUPACdisodium;(E)-2-(1-sulfobutyl)-3-tridecylbut-2-enedioate
SMILESCCCCCCCCCCCCC/C(C(=O)[O-])=C(/C(=O)[O-])C(CCC)S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C21H38O7S.2Na/c1-3-5-6-7-8-9-10-11-12-13-14-16-17(20(22)23)19(21(24)25)18(15-4-2)29(26,27)28;;/h18H,3-16H2,1-2H3,(H,22,23)(H,24,25)(H,26,27,28);;/q;2*+1/p-2/b19-17-;;
InChIKeyWQIZWLJGHCOKJL-JFWGCMQNSA-L
MW478.56 g/mol
LogP-3.45
Rot. Bonds18

About disodium;(E)-2-(1-sulfobutyl)-3-tridecylbut-2-enedioate

disodium;(E)-2-(1-sulfobutyl)-3-tridecylbut-2-enedioate (PubChem CID 88844664) has the molecular formula C21H36Na2O7S and a molecular weight of 478.56 g/mol. Its IUPAC name is disodium;(E)-2-(1-sulfobutyl)-3-tridecylbut-2-enedioate.

Molecular Properties

Compound Namedisodium;(E)-2-(1-sulfobutyl)-3-tridecylbut-2-enedioate
PubChem CID88844664
Molecular FormulaC21H36Na2O7S
Molecular Weight478.56 g/mol
Exact Mass478.20
IUPAC Namedisodium;(E)-2-(1-sulfobutyl)-3-tridecylbut-2-enedioate
SMILESCCCCCCCCCCCCC/C(C(=O)[O-])=C(/C(=O)[O-])C(CCC)S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C21H38O7S.2Na/c1-3-5-6-7-8-9-10-11-12-13-14-16-17(20(22)23)19(21(24)25)18(15-4-2)29(26,27)28;;/h18H,3-16H2,1-2H3,(H,22,23)(H,24,25)(H,26,27,28);;/q;2*+1/p-2/b19-17-;;
InChIKeyWQIZWLJGHCOKJL-JFWGCMQNSA-L
XLogP-3.45
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 5-3.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;(E)-2-hexyl-3-(1-sulfopropyl)but-2-enedioate
CID 88842367
disodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate
CID 88843087
disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate
CID 88502480
sodium 2-sulfododecanoate
CID 23687743
potassium 2-sulfohexadecanoate
CID 87204101
sodium;bis(dodecanoic acid);4-hydroxy-4-oxo-2-sulfobutanoate
CID 157219630
calcium bis(2-sulfohexadecanoate)
CID 139656098
sodium (2Z)-2-(1-carboxyethylidene)hexadecanoate
CID 90661368
disodium;(Z)-2-methyl-3-pentadecylbut-2-enedioate
CID 71508382
4-oxononane-3-sulfonic acid
CID 174768626
disodium;hexadecane;2-sulfobutanedioate
CID 173377291
dimethyltin(2+);(Z)-2,3-dioctylbut-2-enedioate
CID 88746683

Frequently Asked Questions

What is the IUPAC name of disodium;(E)-2-(1-sulfobutyl)-3-tridecylbut-2-enedioate?
The IUPAC name of disodium;(E)-2-(1-sulfobutyl)-3-tridecylbut-2-enedioate (CID 88844664) is disodium;(E)-2-(1-sulfobutyl)-3-tridecylbut-2-enedioate.
What is the SMILES notation for disodium;(E)-2-(1-sulfobutyl)-3-tridecylbut-2-enedioate?
The canonical SMILES for disodium;(E)-2-(1-sulfobutyl)-3-tridecylbut-2-enedioate is CCCCCCCCCCCCC/C(C(=O)[O-])=C(/C(=O)[O-])C(CCC)S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;(E)-2-(1-sulfobutyl)-3-tridecylbut-2-enedioate?
The InChIKey is WQIZWLJGHCOKJL-JFWGCMQNSA-L. The full InChI is InChI=1S/C21H38O7S.2Na/c1-3-5-6-7-8-9-10-11-12-13-14-16-17(20(22)23)19(21(24)25)18(15-4-2)29(26,27)28;;/h18H,3-16H2,1-2H3,(H,22,23)(H,24,25)(H,26,27,28);;/q;2*+1/p-2/b19-17-;;.
What are the key properties of disodium;(E)-2-(1-sulfobutyl)-3-tridecylbut-2-enedioate?
disodium;(E)-2-(1-sulfobutyl)-3-tridecylbut-2-enedioate has a molecular weight of 478.56 g/mol, XLogP of -3.45, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(E)-2-(1-sulfobutyl)-3-tridecylbut-2-enedioate is sourced from PubChem (CID 88844664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).