disodium;2-(1,7-disulfoheptan-4-ylidene)butanedioate

C11H16Na2O10S2 — CID 87832550

IUPACdisodium;2-(1,7-disulfoheptan-4-ylidene)butanedioate
SMILESO=C([O-])CC(C(=O)[O-])=C(CCCS(=O)(=O)O)CCCS(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C11H18O10S2.2Na/c12-10(13)7-9(11(14)15)8(3-1-5-22(16,17)18)4-2-6-23(19,20)21;;/h1-7H2,(H,12,13)(H,14,15)(H,16,17,18)(H,19,20,21);;/q;2*+1/p-2
InChIKeyAGZAXHBZKNPYSQ-UHFFFAOYSA-L
MW418.35 g/mol
LogP-8.48
Rot. Bonds11

About disodium;2-(1,7-disulfoheptan-4-ylidene)butanedioate

disodium;2-(1,7-disulfoheptan-4-ylidene)butanedioate (PubChem CID 87832550) has the molecular formula C11H16Na2O10S2 and a molecular weight of 418.35 g/mol. Its IUPAC name is disodium;2-(1,7-disulfoheptan-4-ylidene)butanedioate.

Molecular Properties

Compound Namedisodium;2-(1,7-disulfoheptan-4-ylidene)butanedioate
PubChem CID87832550
Molecular FormulaC11H16Na2O10S2
Molecular Weight418.35 g/mol
Exact Mass418.00
IUPAC Namedisodium;2-(1,7-disulfoheptan-4-ylidene)butanedioate
SMILESO=C([O-])CC(C(=O)[O-])=C(CCCS(=O)(=O)O)CCCS(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C11H18O10S2.2Na/c12-10(13)7-9(11(14)15)8(3-1-5-22(16,17)18)4-2-6-23(19,20)21;;/h1-7H2,(H,12,13)(H,14,15)(H,16,17,18)(H,19,20,21);;/q;2*+1/p-2
InChIKeyAGZAXHBZKNPYSQ-UHFFFAOYSA-L
XLogP-8.48
TPSA189.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 5-8.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

calcium bis(4-sulfobutanoate)
CID 87400000
disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate
CID 88502480
disodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate
CID 88843087
sodium 2-methylidene-9-sulfononanoate
CID 90302231
disodium;butanedioate;hexane-1-sulfonic acid
CID 174262776
disodium;2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioate
CID 173461819
4-oxopentane-1-sulfonic acid
CID 58091797
4-chloro-4-oxobutane-1-sulfonic acid
CID 57151767
5-methyl-4-oxohex-5-ene-1-sulfonic acid
CID 19862030
sodium;decane-1,10-disulfonic acid;hydride
CID 173097800
sodium;hydride;octadecane-1,18-disulfonic acid
CID 174554044
2-(difluoromethylidene)butanedioate
CID 154513700

Frequently Asked Questions

What is the IUPAC name of disodium;2-(1,7-disulfoheptan-4-ylidene)butanedioate?
The IUPAC name of disodium;2-(1,7-disulfoheptan-4-ylidene)butanedioate (CID 87832550) is disodium;2-(1,7-disulfoheptan-4-ylidene)butanedioate.
What is the SMILES notation for disodium;2-(1,7-disulfoheptan-4-ylidene)butanedioate?
The canonical SMILES for disodium;2-(1,7-disulfoheptan-4-ylidene)butanedioate is O=C([O-])CC(C(=O)[O-])=C(CCCS(=O)(=O)O)CCCS(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2-(1,7-disulfoheptan-4-ylidene)butanedioate?
The InChIKey is AGZAXHBZKNPYSQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H18O10S2.2Na/c12-10(13)7-9(11(14)15)8(3-1-5-22(16,17)18)4-2-6-23(19,20)21;;/h1-7H2,(H,12,13)(H,14,15)(H,16,17,18)(H,19,20,21);;/q;2*+1/p-2.
What are the key properties of disodium;2-(1,7-disulfoheptan-4-ylidene)butanedioate?
disodium;2-(1,7-disulfoheptan-4-ylidene)butanedioate has a molecular weight of 418.35 g/mol, XLogP of -8.48, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(1,7-disulfoheptan-4-ylidene)butanedioate is sourced from PubChem (CID 87832550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).