sodium;hydride;6-(1-hydroxyethyl)hexadecan-4-yl benzenesulfonate

C24H43NaO4S — CID 174545301

IUPACsodium;hydride;6-(1-hydroxyethyl)hexadecan-4-yl benzenesulfonate
SMILESCCCCCCCCCCC(CC(CCC)OS(=O)(=O)c1ccccc1)C(C)O.[H-].[Na+]
InChIInChI=1S/C24H42O4S.Na.H/c1-4-6-7-8-9-10-11-13-17-22(21(3)25)20-23(16-5-2)28-29(26,27)24-18-14-12-15-19-24;;/h12,14-15,18-19,21-23,25H,4-11,13,16-17,20H2,1-3H3;;/q;+1;-1
InChIKeyMLQLXGAOLIEBBX-UHFFFAOYSA-N
MW450.66 g/mol
LogP3.60
Rot. Bonds17

About sodium;hydride;6-(1-hydroxyethyl)hexadecan-4-yl benzenesulfonate

sodium;hydride;6-(1-hydroxyethyl)hexadecan-4-yl benzenesulfonate (PubChem CID 174545301) has the molecular formula C24H43NaO4S and a molecular weight of 450.66 g/mol. Its IUPAC name is sodium;hydride;6-(1-hydroxyethyl)hexadecan-4-yl benzenesulfonate.

Molecular Properties

Compound Namesodium;hydride;6-(1-hydroxyethyl)hexadecan-4-yl benzenesulfonate
PubChem CID174545301
Molecular FormulaC24H43NaO4S
Molecular Weight450.66 g/mol
Exact Mass450.28
IUPAC Namesodium;hydride;6-(1-hydroxyethyl)hexadecan-4-yl benzenesulfonate
SMILESCCCCCCCCCCC(CC(CCC)OS(=O)(=O)c1ccccc1)C(C)O.[H-].[Na+]
InChIInChI=1S/C24H42O4S.Na.H/c1-4-6-7-8-9-10-11-13-17-22(21(3)25)20-23(16-5-2)28-29(26,27)24-18-14-12-15-19-24;;/h12,14-15,18-19,21-23,25H,4-11,13,16-17,20H2,1-3H3;;/q;+1;-1
InChIKeyMLQLXGAOLIEBBX-UHFFFAOYSA-N
XLogP3.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.66
LogP ≤ 53.60
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_1', 'substructure': 'N/A'}

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Related Compounds

decan-5-yl benzenesulfonate
CID 174435902
CID 158715542
CID 158715542
nonadecan-2-yl benzenesulfonate
CID 140728103
CID 57376593
CID 57376593
heptan-3-yl benzenesulfonate
CID 89440387
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
pentan-2-yl benzenesulfonate
CID 89440209
CID 158743784
CID 158743784
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
CID 89440776
3-methylnonadecyl benzenesulfonate
CID 54191758
sodium;hydride;tetradecyl benzenesulfonate
CID 173118998

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;6-(1-hydroxyethyl)hexadecan-4-yl benzenesulfonate?
The IUPAC name of sodium;hydride;6-(1-hydroxyethyl)hexadecan-4-yl benzenesulfonate (CID 174545301) is sodium;hydride;6-(1-hydroxyethyl)hexadecan-4-yl benzenesulfonate.
What is the SMILES notation for sodium;hydride;6-(1-hydroxyethyl)hexadecan-4-yl benzenesulfonate?
The canonical SMILES for sodium;hydride;6-(1-hydroxyethyl)hexadecan-4-yl benzenesulfonate is CCCCCCCCCCC(CC(CCC)OS(=O)(=O)c1ccccc1)C(C)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;6-(1-hydroxyethyl)hexadecan-4-yl benzenesulfonate?
The InChIKey is MLQLXGAOLIEBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4S.Na.H/c1-4-6-7-8-9-10-11-13-17-22(21(3)25)20-23(16-5-2)28-29(26,27)24-18-14-12-15-19-24;;/h12,14-15,18-19,21-23,25H,4-11,13,16-17,20H2,1-3H3;;/q;+1;-1.
What are the key properties of sodium;hydride;6-(1-hydroxyethyl)hexadecan-4-yl benzenesulfonate?
sodium;hydride;6-(1-hydroxyethyl)hexadecan-4-yl benzenesulfonate has a molecular weight of 450.66 g/mol, XLogP of 3.60, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;6-(1-hydroxyethyl)hexadecan-4-yl benzenesulfonate is sourced from PubChem (CID 174545301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).