CID 172717430

C11H22NaO5S — CID 172717430

IUPAC—
SMILESCCCCCCCC(=O)OCC(C)S(=O)(=O)O.[Na]
InChIInChI=1S/C11H22O5S.Na/c1-3-4-5-6-7-8-11(12)16-9-10(2)17(13,14)15;/h10H,3-9H2,1-2H3,(H,13,14,15);
InChIKeyGBAHEGGTPMNQOE-UHFFFAOYSA-N
MW289.35 g/mol
LogP1.79
Rot. Bonds9

About CID 172717430

CID 172717430 (PubChem CID 172717430) has the molecular formula C11H22NaO5S and a molecular weight of 289.35 g/mol.

Molecular Properties

Compound NameCID 172717430
PubChem CID172717430
Molecular FormulaC11H22NaO5S
Molecular Weight289.35 g/mol
Exact Mass289.11
IUPAC Name—
SMILESCCCCCCCC(=O)OCC(C)S(=O)(=O)O.[Na]
InChIInChI=1S/C11H22O5S.Na/c1-3-4-5-6-7-8-11(12)16-9-10(2)17(13,14)15;/h10H,3-9H2,1-2H3,(H,13,14,15);
InChIKeyGBAHEGGTPMNQOE-UHFFFAOYSA-N
XLogP1.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2,2-diaminoethyl octadecanoate
CID 57048039
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
2-hydroxypropyl tricosanoate
CID 102118698
[(2R)-2-hydroxypropyl] dodecanoate
CID 73416019
1,2-di(hexanoyloxy)ethanesulfonic acid
CID 15986971
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
2-methylundecyl undecanoate
CID 71429255
CID 71439638
CID 71439638
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092

Frequently Asked Questions

What is the IUPAC name of CID 172717430?
The IUPAC name of CID 172717430 (CID 172717430) is not available.
What is the SMILES notation for CID 172717430?
The canonical SMILES for CID 172717430 is CCCCCCCC(=O)OCC(C)S(=O)(=O)O.[Na].
What is the InChIKey of CID 172717430?
The InChIKey is GBAHEGGTPMNQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O5S.Na/c1-3-4-5-6-7-8-11(12)16-9-10(2)17(13,14)15;/h10H,3-9H2,1-2H3,(H,13,14,15);.
What are the key properties of CID 172717430?
CID 172717430 has a molecular weight of 289.35 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172717430 is sourced from PubChem (CID 172717430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).