disodium;hexadecane;2-sulfobutanedioate

C20H38Na2O7S — CID 173377291

IUPACdisodium;hexadecane;2-sulfobutanedioate
SMILESCCCCCCCCCCCCCCCC.O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C16H34.C4H6O7S.2Na/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;5-3(6)1-2(4(7)8)12(9,10)11;;/h3-16H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);;/q;;2*+1/p-2
InChIKeyDIJFIIBJQFQPOZ-UHFFFAOYSA-L
MW468.56 g/mol
LogP-3.37
Rot. Bonds17

About disodium;hexadecane;2-sulfobutanedioate

disodium;hexadecane;2-sulfobutanedioate (PubChem CID 173377291) has the molecular formula C20H38Na2O7S and a molecular weight of 468.56 g/mol. Its IUPAC name is disodium;hexadecane;2-sulfobutanedioate.

Molecular Properties

Compound Namedisodium;hexadecane;2-sulfobutanedioate
PubChem CID173377291
Molecular FormulaC20H38Na2O7S
Molecular Weight468.56 g/mol
Exact Mass468.21
IUPAC Namedisodium;hexadecane;2-sulfobutanedioate
SMILESCCCCCCCCCCCCCCCC.O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C16H34.C4H6O7S.2Na/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;5-3(6)1-2(4(7)8)12(9,10)11;;/h3-16H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);;/q;;2*+1/p-2
InChIKeyDIJFIIBJQFQPOZ-UHFFFAOYSA-L
XLogP-3.37
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 5-3.37
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

potassium;sodium;2-sulfobutanedioate
CID 159603821
sodium 2-sulfododecanoate
CID 23687743
sodium 4-decoxy-4-oxo-3-sulfobutanoate
CID 161399413
sodium;bis(dodecanoic acid);4-hydroxy-4-oxo-2-sulfobutanoate
CID 157219630
sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene
CID 158746745
potassium 2-sulfohexadecanoate
CID 87204101
calcium bis(2-sulfohexadecanoate)
CID 139656098
disodium;(Z)-N-propan-2-yloctadec-9-enamide;2-sulfobutanedioate
CID 173446895
sodium;4-(1-fluorobutoxy)-4-oxo-3-sulfobutanoate;bis(heptane)
CID 173402222
disodium;(Z)-N'-(2-hydroxyethyl)octadec-9-enehydrazide;2-sulfobutanedioate
CID 173181619
disodium bis(4-(9-methylheptadecan-9-ylperoxy)-4-oxo-3-sulfobutanoate)
CID 173452316
disodium;1-ethoxyethanol;(Z)-octadec-9-enamide;2-sulfobutanedioate
CID 157242398

Frequently Asked Questions

What is the IUPAC name of disodium;hexadecane;2-sulfobutanedioate?
The IUPAC name of disodium;hexadecane;2-sulfobutanedioate (CID 173377291) is disodium;hexadecane;2-sulfobutanedioate.
What is the SMILES notation for disodium;hexadecane;2-sulfobutanedioate?
The canonical SMILES for disodium;hexadecane;2-sulfobutanedioate is CCCCCCCCCCCCCCCC.O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;hexadecane;2-sulfobutanedioate?
The InChIKey is DIJFIIBJQFQPOZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H34.C4H6O7S.2Na/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;5-3(6)1-2(4(7)8)12(9,10)11;;/h3-16H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);;/q;;2*+1/p-2.
What are the key properties of disodium;hexadecane;2-sulfobutanedioate?
disodium;hexadecane;2-sulfobutanedioate has a molecular weight of 468.56 g/mol, XLogP of -3.37, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hexadecane;2-sulfobutanedioate is sourced from PubChem (CID 173377291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).