disodium;2-hexyl-2-sulfobutanedioate

C10H16Na2O7S — CID 87459595

IUPACdisodium;2-hexyl-2-sulfobutanedioate
SMILESCCCCCCC(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C10H18O7S.2Na/c1-2-3-4-5-6-10(9(13)14,7-8(11)12)18(15,16)17;;/h2-7H2,1H3,(H,11,12)(H,13,14)(H,15,16,17);;/q;2*+1/p-2
InChIKeyYXENJOLKTXXCHJ-UHFFFAOYSA-L
MW326.28 g/mol
LogP-7.52
Rot. Bonds9

About disodium;2-hexyl-2-sulfobutanedioate

disodium;2-hexyl-2-sulfobutanedioate (PubChem CID 87459595) has the molecular formula C10H16Na2O7S and a molecular weight of 326.28 g/mol. Its IUPAC name is disodium;2-hexyl-2-sulfobutanedioate.

Molecular Properties

Compound Namedisodium;2-hexyl-2-sulfobutanedioate
PubChem CID87459595
Molecular FormulaC10H16Na2O7S
Molecular Weight326.28 g/mol
Exact Mass326.04
IUPAC Namedisodium;2-hexyl-2-sulfobutanedioate
SMILESCCCCCCC(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C10H18O7S.2Na/c1-2-3-4-5-6-10(9(13)14,7-8(11)12)18(15,16)17;;/h2-7H2,1H3,(H,11,12)(H,13,14)(H,15,16,17);;/q;2*+1/p-2
InChIKeyYXENJOLKTXXCHJ-UHFFFAOYSA-L
XLogP-7.52
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 5-7.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;2-hexyl-2-sulfobutanedioate?
The IUPAC name of disodium;2-hexyl-2-sulfobutanedioate (CID 87459595) is disodium;2-hexyl-2-sulfobutanedioate.
What is the SMILES notation for disodium;2-hexyl-2-sulfobutanedioate?
The canonical SMILES for disodium;2-hexyl-2-sulfobutanedioate is CCCCCCC(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2-hexyl-2-sulfobutanedioate?
The InChIKey is YXENJOLKTXXCHJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H18O7S.2Na/c1-2-3-4-5-6-10(9(13)14,7-8(11)12)18(15,16)17;;/h2-7H2,1H3,(H,11,12)(H,13,14)(H,15,16,17);;/q;2*+1/p-2.
What are the key properties of disodium;2-hexyl-2-sulfobutanedioate?
disodium;2-hexyl-2-sulfobutanedioate has a molecular weight of 326.28 g/mol, XLogP of -7.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-hexyl-2-sulfobutanedioate is sourced from PubChem (CID 87459595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).