disodium;hydride;4-O-sulfo 1-O-tridecyl butanedioate

C17H34Na2O7S — CID 173122737

IUPACdisodium;hydride;4-O-sulfo 1-O-tridecyl butanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCC(=O)OS(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C17H32O7S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-15-23-16(18)13-14-17(19)24-25(20,21)22;;;;/h2-15H2,1H3,(H,20,21,22);;;;/q;2*+1;2*-1
InChIKeyPSGOGQYNYIEKGA-UHFFFAOYSA-N
MW428.50 g/mol
LogP-1.80
Rot. Bonds16

About disodium;hydride;4-O-sulfo 1-O-tridecyl butanedioate

disodium;hydride;4-O-sulfo 1-O-tridecyl butanedioate (PubChem CID 173122737) has the molecular formula C17H34Na2O7S and a molecular weight of 428.50 g/mol. Its IUPAC name is disodium;hydride;4-O-sulfo 1-O-tridecyl butanedioate.

Molecular Properties

Compound Namedisodium;hydride;4-O-sulfo 1-O-tridecyl butanedioate
PubChem CID173122737
Molecular FormulaC17H34Na2O7S
Molecular Weight428.50 g/mol
Exact Mass428.18
IUPAC Namedisodium;hydride;4-O-sulfo 1-O-tridecyl butanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCC(=O)OS(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C17H32O7S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-15-23-16(18)13-14-17(19)24-25(20,21)22;;;;/h2-15H2,1H3,(H,20,21,22);;;;/q;2*+1;2*-1
InChIKeyPSGOGQYNYIEKGA-UHFFFAOYSA-N
XLogP-1.80
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 5-1.80
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

4-O-sulfo 1-O-tridecyl butanedioate
CID 87626037
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
calcium;hydride;sulfo octadecanoate
CID 173018133
sodium;hydride;octadecyl hexadecanoate
CID 174467496
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
octadecyl 3-sulfooxypropanoate
CID 18955072
sodium;dodecyl 2-aminoacetate;hydride;sulfuric acid
CID 175285202
dodecanoic acid;4-oxo-4-sulfooxybutanoic acid
CID 159609759
10-O-octyl 1-O-pentyl decanedioate
CID 91729267
nonyl hexanoate
CID 576021

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;4-O-sulfo 1-O-tridecyl butanedioate?
The IUPAC name of disodium;hydride;4-O-sulfo 1-O-tridecyl butanedioate (CID 173122737) is disodium;hydride;4-O-sulfo 1-O-tridecyl butanedioate.
What is the SMILES notation for disodium;hydride;4-O-sulfo 1-O-tridecyl butanedioate?
The canonical SMILES for disodium;hydride;4-O-sulfo 1-O-tridecyl butanedioate is CCCCCCCCCCCCCOC(=O)CCC(=O)OS(=O)(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;4-O-sulfo 1-O-tridecyl butanedioate?
The InChIKey is PSGOGQYNYIEKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O7S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-15-23-16(18)13-14-17(19)24-25(20,21)22;;;;/h2-15H2,1H3,(H,20,21,22);;;;/q;2*+1;2*-1.
What are the key properties of disodium;hydride;4-O-sulfo 1-O-tridecyl butanedioate?
disodium;hydride;4-O-sulfo 1-O-tridecyl butanedioate has a molecular weight of 428.50 g/mol, XLogP of -1.80, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydride;4-O-sulfo 1-O-tridecyl butanedioate is sourced from PubChem (CID 173122737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).