disodium;4-dodecoxy-4-oxo-2-sulfonatobutanoate

C16H28Na2O7S — CID 10173122

IUPACdisodium;4-dodecoxy-4-oxo-2-sulfonatobutanoate
SMILESCCCCCCCCCCCCOC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H30O7S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-23-15(17)13-14(16(18)19)24(20,21)22;;/h14H,2-13H2,1H3,(H,18,19)(H,20,21,22);;/q;2*+1/p-2
InChIKeyYGAXLGGEEQLLKV-UHFFFAOYSA-L
MW410.44 g/mol
LogP-4.49
Rot. Bonds15

About disodium;4-dodecoxy-4-oxo-2-sulfonatobutanoate

disodium;4-dodecoxy-4-oxo-2-sulfonatobutanoate (PubChem CID 10173122) has the molecular formula C16H28Na2O7S and a molecular weight of 410.44 g/mol. Its IUPAC name is disodium;4-dodecoxy-4-oxo-2-sulfonatobutanoate.

Molecular Properties

Compound Namedisodium;4-dodecoxy-4-oxo-2-sulfonatobutanoate
PubChem CID10173122
Molecular FormulaC16H28Na2O7S
Molecular Weight410.44 g/mol
Exact Mass410.14
IUPAC Namedisodium;4-dodecoxy-4-oxo-2-sulfonatobutanoate
SMILESCCCCCCCCCCCCOC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H30O7S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-23-15(17)13-14(16(18)19)24(20,21)22;;/h14H,2-13H2,1H3,(H,18,19)(H,20,21,22);;/q;2*+1/p-2
InChIKeyYGAXLGGEEQLLKV-UHFFFAOYSA-L
XLogP-4.49
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 5-4.49
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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Frequently Asked Questions

What is the IUPAC name of disodium;4-dodecoxy-4-oxo-2-sulfonatobutanoate?
The IUPAC name of disodium;4-dodecoxy-4-oxo-2-sulfonatobutanoate (CID 10173122) is disodium;4-dodecoxy-4-oxo-2-sulfonatobutanoate.
What is the SMILES notation for disodium;4-dodecoxy-4-oxo-2-sulfonatobutanoate?
The canonical SMILES for disodium;4-dodecoxy-4-oxo-2-sulfonatobutanoate is CCCCCCCCCCCCOC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;4-dodecoxy-4-oxo-2-sulfonatobutanoate?
The InChIKey is YGAXLGGEEQLLKV-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H30O7S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-23-15(17)13-14(16(18)19)24(20,21)22;;/h14H,2-13H2,1H3,(H,18,19)(H,20,21,22);;/q;2*+1/p-2.
What are the key properties of disodium;4-dodecoxy-4-oxo-2-sulfonatobutanoate?
disodium;4-dodecoxy-4-oxo-2-sulfonatobutanoate has a molecular weight of 410.44 g/mol, XLogP of -4.49, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-dodecoxy-4-oxo-2-sulfonatobutanoate is sourced from PubChem (CID 10173122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).