sodium;1,4-bis[2-(3-hydroxypropoxy)propoxy]butane-1-sulfonic acid;hydride

C16H35NaO9S — CID 175454848

IUPACsodium;1,4-bis[2-(3-hydroxypropoxy)propoxy]butane-1-sulfonic acid;hydride
SMILESCC(COCCCC(OCC(C)OCCCO)S(=O)(=O)O)OCCCO.[H-].[Na+]
InChIInChI=1S/C16H34O9S.Na.H/c1-14(23-10-4-7-17)12-22-9-3-6-16(26(19,20)21)25-13-15(2)24-11-5-8-18;;/h14-18H,3-13H2,1-2H3,(H,19,20,21);;/q;+1;-1
InChIKeyUMOZLUBNYLXETB-UHFFFAOYSA-N
MW426.50 g/mol
LogP-2.29
Rot. Bonds18

About sodium;1,4-bis[2-(3-hydroxypropoxy)propoxy]butane-1-sulfonic acid;hydride

sodium;1,4-bis[2-(3-hydroxypropoxy)propoxy]butane-1-sulfonic acid;hydride (PubChem CID 175454848) has the molecular formula C16H35NaO9S and a molecular weight of 426.50 g/mol. Its IUPAC name is sodium;1,4-bis[2-(3-hydroxypropoxy)propoxy]butane-1-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;1,4-bis[2-(3-hydroxypropoxy)propoxy]butane-1-sulfonic acid;hydride
PubChem CID175454848
Molecular FormulaC16H35NaO9S
Molecular Weight426.50 g/mol
Exact Mass426.19
IUPAC Namesodium;1,4-bis[2-(3-hydroxypropoxy)propoxy]butane-1-sulfonic acid;hydride
SMILESCC(COCCCC(OCC(C)OCCCO)S(=O)(=O)O)OCCCO.[H-].[Na+]
InChIInChI=1S/C16H34O9S.Na.H/c1-14(23-10-4-7-17)12-22-9-3-6-16(26(19,20)21)25-13-15(2)24-11-5-8-18;;/h14-18H,3-13H2,1-2H3,(H,19,20,21);;/q;+1;-1
InChIKeyUMOZLUBNYLXETB-UHFFFAOYSA-N
XLogP-2.29
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 5-2.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[2-[2-(2-hydroxyethoxy)propoxy]ethoxy]butane-1-sulfonic acid
CID 58663428
[methyl-[3-[1-[3-[methyl(disulfooxy)silyl]propoxy]propan-2-yloxy]propyl]-sulfooxysilyl] hydrogen sulfate
CID 153456865
2-[2-[2-(3-hydroxypropoxy)propoxy]ethoxy]ethyl 2-methylbutanoate
CID 168763268
2-[2-(4-hydroxybutoxy)propoxy]ethane-1,1-diol
CID 173117028
2-(1-octoxypropan-2-yloxy)ethanol
CID 59000352
1-[1-[1-[1-(1-hexoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]decane
CID 150016958
1-[2-(2-decoxypropoxy)propoxy]decane
CID 19693399
azane;1-tetradecoxyoctane-1-sulfonic acid
CID 175528792
2-[1-[1-[1-[1-(4-methylpentoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethanamine
CID 172516373
3-[(2R)-butan-2-yl]oxypropan-1-ol
CID 5315839
2-(1-propoxypropan-2-yloxy)ethanol
CID 59676189
1-(2-hexoxypropoxy)hexane
CID 71353992

Frequently Asked Questions

What is the IUPAC name of sodium;1,4-bis[2-(3-hydroxypropoxy)propoxy]butane-1-sulfonic acid;hydride?
The IUPAC name of sodium;1,4-bis[2-(3-hydroxypropoxy)propoxy]butane-1-sulfonic acid;hydride (CID 175454848) is sodium;1,4-bis[2-(3-hydroxypropoxy)propoxy]butane-1-sulfonic acid;hydride.
What is the SMILES notation for sodium;1,4-bis[2-(3-hydroxypropoxy)propoxy]butane-1-sulfonic acid;hydride?
The canonical SMILES for sodium;1,4-bis[2-(3-hydroxypropoxy)propoxy]butane-1-sulfonic acid;hydride is CC(COCCCC(OCC(C)OCCCO)S(=O)(=O)O)OCCCO.[H-].[Na+].
What is the InChIKey of sodium;1,4-bis[2-(3-hydroxypropoxy)propoxy]butane-1-sulfonic acid;hydride?
The InChIKey is UMOZLUBNYLXETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O9S.Na.H/c1-14(23-10-4-7-17)12-22-9-3-6-16(26(19,20)21)25-13-15(2)24-11-5-8-18;;/h14-18H,3-13H2,1-2H3,(H,19,20,21);;/q;+1;-1.
What are the key properties of sodium;1,4-bis[2-(3-hydroxypropoxy)propoxy]butane-1-sulfonic acid;hydride?
sodium;1,4-bis[2-(3-hydroxypropoxy)propoxy]butane-1-sulfonic acid;hydride has a molecular weight of 426.50 g/mol, XLogP of -2.29, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,4-bis[2-(3-hydroxypropoxy)propoxy]butane-1-sulfonic acid;hydride is sourced from PubChem (CID 175454848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).