disodium;butanedioate;hexane-1-sulfonic acid

C10H18Na2O7S — CID 174262776

IUPACdisodium;butanedioate;hexane-1-sulfonic acid
SMILESCCCCCCS(=O)(=O)O.O=C([O-])CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H14O3S.C4H6O4.2Na/c1-2-3-4-5-6-10(7,8)9;5-3(6)1-2-4(7)8;;/h2-6H2,1H3,(H,7,8,9);1-2H2,(H,5,6)(H,7,8);;/q;;2*+1/p-2
InChIKeyFZYSCOPGBNGTOL-UHFFFAOYSA-L
MW328.29 g/mol
LogP-7.27
Rot. Bonds8

About disodium;butanedioate;hexane-1-sulfonic acid

disodium;butanedioate;hexane-1-sulfonic acid (PubChem CID 174262776) has the molecular formula C10H18Na2O7S and a molecular weight of 328.29 g/mol. Its IUPAC name is disodium;butanedioate;hexane-1-sulfonic acid.

Molecular Properties

Compound Namedisodium;butanedioate;hexane-1-sulfonic acid
PubChem CID174262776
Molecular FormulaC10H18Na2O7S
Molecular Weight328.29 g/mol
Exact Mass328.06
IUPAC Namedisodium;butanedioate;hexane-1-sulfonic acid
SMILESCCCCCCS(=O)(=O)O.O=C([O-])CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H14O3S.C4H6O4.2Na/c1-2-3-4-5-6-10(7,8)9;5-3(6)1-2-4(7)8;;/h2-6H2,1H3,(H,7,8,9);1-2H2,(H,5,6)(H,7,8);;/q;;2*+1/p-2
InChIKeyFZYSCOPGBNGTOL-UHFFFAOYSA-L
XLogP-7.27
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 5-7.27
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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Related Compounds

disodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate
CID 88843087
decane-1-sulfonic acid
CID 157391186
sodium;dodecane-1-sulfonic acid;hydride;hydrochloride
CID 175497473
decane-1-sulfonic acid;silver
CID 72587294
azanium octadecane-1-sulfonic acid
CID 20560144
azane;octadecane-1-sulfonic acid
CID 173437409
CID 87263567
CID 87263567
copper;dodecane-1-sulfonic acid
CID 87837218
disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate
CID 88502480
disodium;bis(dodecanoate);2-(methylamino)ethanesulfonic acid
CID 158787847
potassium;hexane-1-sulfonic acid;hydride
CID 173172538
magnesium;hydride;triacontane-1-sulfonic acid
CID 173018039

Frequently Asked Questions

What is the IUPAC name of disodium;butanedioate;hexane-1-sulfonic acid?
The IUPAC name of disodium;butanedioate;hexane-1-sulfonic acid (CID 174262776) is disodium;butanedioate;hexane-1-sulfonic acid.
What is the SMILES notation for disodium;butanedioate;hexane-1-sulfonic acid?
The canonical SMILES for disodium;butanedioate;hexane-1-sulfonic acid is CCCCCCS(=O)(=O)O.O=C([O-])CCC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;butanedioate;hexane-1-sulfonic acid?
The InChIKey is FZYSCOPGBNGTOL-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H14O3S.C4H6O4.2Na/c1-2-3-4-5-6-10(7,8)9;5-3(6)1-2-4(7)8;;/h2-6H2,1H3,(H,7,8,9);1-2H2,(H,5,6)(H,7,8);;/q;;2*+1/p-2.
What are the key properties of disodium;butanedioate;hexane-1-sulfonic acid?
disodium;butanedioate;hexane-1-sulfonic acid has a molecular weight of 328.29 g/mol, XLogP of -7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;butanedioate;hexane-1-sulfonic acid is sourced from PubChem (CID 174262776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).