disodium bis(4-dodecoxy-4-oxo-3-(sulfomethyl)butanoate)

C34H62Na2O14S2 — CID 158166857

IUPACdisodium bis(4-dodecoxy-4-oxo-3-(sulfomethyl)butanoate)
SMILESCCCCCCCCCCCCOC(=O)C(CC(=O)[O-])CS(=O)(=O)O.CCCCCCCCCCCCOC(=O)C(CC(=O)[O-])CS(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/2C17H32O7S.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-24-17(20)15(13-16(18)19)14-25(21,22)23;;/h2*15H,2-14H2,1H3,(H,18,19)(H,21,22,23);;/q;;2*+1/p-2
InChIKeyNYYLACNUPRDPRG-UHFFFAOYSA-L
MW804.97 g/mol
LogP-1.80
Rot. Bonds32

About disodium bis(4-dodecoxy-4-oxo-3-(sulfomethyl)butanoate)

disodium bis(4-dodecoxy-4-oxo-3-(sulfomethyl)butanoate) (PubChem CID 158166857) has the molecular formula C34H62Na2O14S2 and a molecular weight of 804.97 g/mol. Its IUPAC name is disodium bis(4-dodecoxy-4-oxo-3-(sulfomethyl)butanoate).

Molecular Properties

Compound Namedisodium bis(4-dodecoxy-4-oxo-3-(sulfomethyl)butanoate)
PubChem CID158166857
Molecular FormulaC34H62Na2O14S2
Molecular Weight804.97 g/mol
Exact Mass804.34
IUPAC Namedisodium bis(4-dodecoxy-4-oxo-3-(sulfomethyl)butanoate)
SMILESCCCCCCCCCCCCOC(=O)C(CC(=O)[O-])CS(=O)(=O)O.CCCCCCCCCCCCOC(=O)C(CC(=O)[O-])CS(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/2C17H32O7S.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-24-17(20)15(13-16(18)19)14-25(21,22)23;;/h2*15H,2-14H2,1H3,(H,18,19)(H,21,22,23);;/q;;2*+1/p-2
InChIKeyNYYLACNUPRDPRG-UHFFFAOYSA-L
XLogP-1.80
TPSA241.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.97
LogP ≤ 5-1.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid
CID 89346031
sodium 4-decoxy-4-oxo-3-sulfobutanoate
CID 161399413
sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene
CID 158746745
diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate
CID 10386284
(3S)-3-amino-4-hexoxy-4-oxobutanoate
CID 71371334
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-hexyltetradecanoate
CID 57466026
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
hexadecyl 2-hexylicosanoate
CID 87088758

Frequently Asked Questions

What is the IUPAC name of disodium bis(4-dodecoxy-4-oxo-3-(sulfomethyl)butanoate)?
The IUPAC name of disodium bis(4-dodecoxy-4-oxo-3-(sulfomethyl)butanoate) (CID 158166857) is disodium bis(4-dodecoxy-4-oxo-3-(sulfomethyl)butanoate).
What is the SMILES notation for disodium bis(4-dodecoxy-4-oxo-3-(sulfomethyl)butanoate)?
The canonical SMILES for disodium bis(4-dodecoxy-4-oxo-3-(sulfomethyl)butanoate) is CCCCCCCCCCCCOC(=O)C(CC(=O)[O-])CS(=O)(=O)O.CCCCCCCCCCCCOC(=O)C(CC(=O)[O-])CS(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium bis(4-dodecoxy-4-oxo-3-(sulfomethyl)butanoate)?
The InChIKey is NYYLACNUPRDPRG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H32O7S.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-24-17(20)15(13-16(18)19)14-25(21,22)23;;/h2*15H,2-14H2,1H3,(H,18,19)(H,21,22,23);;/q;;2*+1/p-2.
What are the key properties of disodium bis(4-dodecoxy-4-oxo-3-(sulfomethyl)butanoate)?
disodium bis(4-dodecoxy-4-oxo-3-(sulfomethyl)butanoate) has a molecular weight of 804.97 g/mol, XLogP of -1.80, 32 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(4-dodecoxy-4-oxo-3-(sulfomethyl)butanoate) is sourced from PubChem (CID 158166857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).