disodium;4-(8-methylnonoxy)-4-oxo-2-sulfonatobutanoate

C14H24Na2O7S — CID 15748521

IUPACdisodium;4-(8-methylnonoxy)-4-oxo-2-sulfonatobutanoate
SMILESCC(C)CCCCCCCOC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C14H26O7S.2Na/c1-11(2)8-6-4-3-5-7-9-21-13(15)10-12(14(16)17)22(18,19)20;;/h11-12H,3-10H2,1-2H3,(H,16,17)(H,18,19,20);;/q;2*+1/p-2
InChIKeyXGWOIOIVSZIIKJ-UHFFFAOYSA-L
MW382.39 g/mol
LogP-5.41
Rot. Bonds12

About disodium;4-(8-methylnonoxy)-4-oxo-2-sulfonatobutanoate

disodium;4-(8-methylnonoxy)-4-oxo-2-sulfonatobutanoate (PubChem CID 15748521) has the molecular formula C14H24Na2O7S and a molecular weight of 382.39 g/mol. Its IUPAC name is disodium;4-(8-methylnonoxy)-4-oxo-2-sulfonatobutanoate.

Molecular Properties

Compound Namedisodium;4-(8-methylnonoxy)-4-oxo-2-sulfonatobutanoate
PubChem CID15748521
Molecular FormulaC14H24Na2O7S
Molecular Weight382.39 g/mol
Exact Mass382.10
IUPAC Namedisodium;4-(8-methylnonoxy)-4-oxo-2-sulfonatobutanoate
SMILESCC(C)CCCCCCCOC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C14H26O7S.2Na/c1-11(2)8-6-4-3-5-7-9-21-13(15)10-12(14(16)17)22(18,19)20;;/h11-12H,3-10H2,1-2H3,(H,16,17)(H,18,19,20);;/q;2*+1/p-2
InChIKeyXGWOIOIVSZIIKJ-UHFFFAOYSA-L
XLogP-5.41
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 5-5.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate
CID 159705596
CID 158742503
CID 158742503
disodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid
CID 174741661
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane
CID 173418135
lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate
CID 172846113
bis(6-methylheptyl) propanedioate
CID 141192474
potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate
CID 58122610
bis(7-methyloctyl) 2-hydroxybutanedioate
CID 89400696
10-methylundecyl 9-methyldecanoate
CID 139914472
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
15-methylhexadecyl 4-methylpentanoate
CID 175048377

Frequently Asked Questions

What is the IUPAC name of disodium;4-(8-methylnonoxy)-4-oxo-2-sulfonatobutanoate?
The IUPAC name of disodium;4-(8-methylnonoxy)-4-oxo-2-sulfonatobutanoate (CID 15748521) is disodium;4-(8-methylnonoxy)-4-oxo-2-sulfonatobutanoate.
What is the SMILES notation for disodium;4-(8-methylnonoxy)-4-oxo-2-sulfonatobutanoate?
The canonical SMILES for disodium;4-(8-methylnonoxy)-4-oxo-2-sulfonatobutanoate is CC(C)CCCCCCCOC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;4-(8-methylnonoxy)-4-oxo-2-sulfonatobutanoate?
The InChIKey is XGWOIOIVSZIIKJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H26O7S.2Na/c1-11(2)8-6-4-3-5-7-9-21-13(15)10-12(14(16)17)22(18,19)20;;/h11-12H,3-10H2,1-2H3,(H,16,17)(H,18,19,20);;/q;2*+1/p-2.
What are the key properties of disodium;4-(8-methylnonoxy)-4-oxo-2-sulfonatobutanoate?
disodium;4-(8-methylnonoxy)-4-oxo-2-sulfonatobutanoate has a molecular weight of 382.39 g/mol, XLogP of -5.41, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-(8-methylnonoxy)-4-oxo-2-sulfonatobutanoate is sourced from PubChem (CID 15748521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).