disodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid

C12H24Na2O7S — CID 174741661

IUPACdisodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid
SMILESCC(C)CCCCCOC(=O)CC(C(=O)O)S(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C12H22O7S.2Na.2H/c1-9(2)6-4-3-5-7-19-11(13)8-10(12(14)15)20(16,17)18;;;;/h9-10H,3-8H2,1-2H3,(H,14,15)(H,16,17,18);;;;/q;2*+1;2*-1
InChIKeyIXTMWKLGEJTMMA-UHFFFAOYSA-N
MW358.36 g/mol
LogP-4.29
Rot. Bonds10

About disodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid

disodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid (PubChem CID 174741661) has the molecular formula C12H24Na2O7S and a molecular weight of 358.36 g/mol. Its IUPAC name is disodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid.

Molecular Properties

Compound Namedisodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid
PubChem CID174741661
Molecular FormulaC12H24Na2O7S
Molecular Weight358.36 g/mol
Exact Mass358.10
IUPAC Namedisodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid
SMILESCC(C)CCCCCOC(=O)CC(C(=O)O)S(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C12H22O7S.2Na.2H/c1-9(2)6-4-3-5-7-19-11(13)8-10(12(14)15)20(16,17)18;;;;/h9-10H,3-8H2,1-2H3,(H,14,15)(H,16,17,18);;;;/q;2*+1;2*-1
InChIKeyIXTMWKLGEJTMMA-UHFFFAOYSA-N
XLogP-4.29
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 5-4.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

CID 158742503
CID 158742503
disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid
CID 174767922
2-[bis(2-hydroxyethyl)amino]ethanol;1,4-bis(6-methylheptoxy)-1,4-dioxobutane-2-sulfonic acid
CID 175338584
disodium;4-(8-methylnonoxy)-4-oxo-2-sulfonatobutanoate
CID 15748521
azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate
CID 159705596
4-(4-methylpentoxy)-4-oxo-3-sulfobutanoic acid
CID 22463796
CID 172702360
CID 172702360
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
16-methylheptadecyl 16-methylheptadecanoate;18-methyl-2-(14-methylpentadecyl)nonadecanoic acid
CID 175729949
5-(11-methyldodecoxy)-5-oxo-2-propylpentanoic acid
CID 141394493
bis(6-methylheptyl) propanedioate
CID 141192474
4-(5-methylhexoxy)-4-oxo-2-sulfanylbutanoic acid
CID 135128257

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid?
The IUPAC name of disodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid (CID 174741661) is disodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid.
What is the SMILES notation for disodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid?
The canonical SMILES for disodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid is CC(C)CCCCCOC(=O)CC(C(=O)O)S(=O)(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid?
The InChIKey is IXTMWKLGEJTMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O7S.2Na.2H/c1-9(2)6-4-3-5-7-19-11(13)8-10(12(14)15)20(16,17)18;;;;/h9-10H,3-8H2,1-2H3,(H,14,15)(H,16,17,18);;;;/q;2*+1;2*-1.
What are the key properties of disodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid?
disodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid has a molecular weight of 358.36 g/mol, XLogP of -4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid is sourced from PubChem (CID 174741661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).