disodium;(E)-2-hexyl-3-(1-sulfopropyl)but-2-enedioate

C13H20Na2O7S — CID 88842367

IUPACdisodium;(E)-2-hexyl-3-(1-sulfopropyl)but-2-enedioate
SMILESCCCCCC/C(C(=O)[O-])=C(/C(=O)[O-])C(CC)S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C13H22O7S.2Na/c1-3-5-6-7-8-9(12(14)15)11(13(16)17)10(4-2)21(18,19)20;;/h10H,3-8H2,1-2H3,(H,14,15)(H,16,17)(H,18,19,20);;/q;2*+1/p-2/b11-9-;;
InChIKeyRTNKKVOJYBBFMT-WSELPHFCSA-L
MW366.34 g/mol
LogP-6.57
Rot. Bonds10

About disodium;(E)-2-hexyl-3-(1-sulfopropyl)but-2-enedioate

disodium;(E)-2-hexyl-3-(1-sulfopropyl)but-2-enedioate (PubChem CID 88842367) has the molecular formula C13H20Na2O7S and a molecular weight of 366.34 g/mol. Its IUPAC name is disodium;(E)-2-hexyl-3-(1-sulfopropyl)but-2-enedioate.

Molecular Properties

Compound Namedisodium;(E)-2-hexyl-3-(1-sulfopropyl)but-2-enedioate
PubChem CID88842367
Molecular FormulaC13H20Na2O7S
Molecular Weight366.34 g/mol
Exact Mass366.07
IUPAC Namedisodium;(E)-2-hexyl-3-(1-sulfopropyl)but-2-enedioate
SMILESCCCCCC/C(C(=O)[O-])=C(/C(=O)[O-])C(CC)S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C13H22O7S.2Na/c1-3-5-6-7-8-9(12(14)15)11(13(16)17)10(4-2)21(18,19)20;;/h10H,3-8H2,1-2H3,(H,14,15)(H,16,17)(H,18,19,20);;/q;2*+1/p-2/b11-9-;;
InChIKeyRTNKKVOJYBBFMT-WSELPHFCSA-L
XLogP-6.57
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 5-6.57
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-(1-sulfobutyl)-3-tridecylbut-2-enedioate
CID 88844664
4-oxononane-3-sulfonic acid
CID 174768626
disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate
CID 88502480
disodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate
CID 88843087
potassium 2-sulfohexadecanoate
CID 87204101
sodium 2-sulfododecanoate
CID 23687743
sodium;bis(dodecanoic acid);4-hydroxy-4-oxo-2-sulfobutanoate
CID 157219630
disodium;(Z)-2-methyl-3-pentadecylbut-2-enedioate
CID 71508382
disodium;hexadecane;2-sulfobutanedioate
CID 173377291
dimethyltin(2+);(Z)-2,3-dioctylbut-2-enedioate
CID 88746683
2-oxononane-1,1-disulfonic acid
CID 87776874
sodium (2Z)-2-(1-carboxyethylidene)hexadecanoate
CID 90661368

Frequently Asked Questions

What is the IUPAC name of disodium;(E)-2-hexyl-3-(1-sulfopropyl)but-2-enedioate?
The IUPAC name of disodium;(E)-2-hexyl-3-(1-sulfopropyl)but-2-enedioate (CID 88842367) is disodium;(E)-2-hexyl-3-(1-sulfopropyl)but-2-enedioate.
What is the SMILES notation for disodium;(E)-2-hexyl-3-(1-sulfopropyl)but-2-enedioate?
The canonical SMILES for disodium;(E)-2-hexyl-3-(1-sulfopropyl)but-2-enedioate is CCCCCC/C(C(=O)[O-])=C(/C(=O)[O-])C(CC)S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;(E)-2-hexyl-3-(1-sulfopropyl)but-2-enedioate?
The InChIKey is RTNKKVOJYBBFMT-WSELPHFCSA-L. The full InChI is InChI=1S/C13H22O7S.2Na/c1-3-5-6-7-8-9(12(14)15)11(13(16)17)10(4-2)21(18,19)20;;/h10H,3-8H2,1-2H3,(H,14,15)(H,16,17)(H,18,19,20);;/q;2*+1/p-2/b11-9-;;.
What are the key properties of disodium;(E)-2-hexyl-3-(1-sulfopropyl)but-2-enedioate?
disodium;(E)-2-hexyl-3-(1-sulfopropyl)but-2-enedioate has a molecular weight of 366.34 g/mol, XLogP of -6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(E)-2-hexyl-3-(1-sulfopropyl)but-2-enedioate is sourced from PubChem (CID 88842367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).