sodium;hydride;phenyl 2-ethylhexane-1-sulfonate

C14H23NaO3S — CID 174718751

IUPACsodium;hydride;phenyl 2-ethylhexane-1-sulfonate
SMILESCCCCC(CC)CS(=O)(=O)Oc1ccccc1.[H-].[Na+]
InChIInChI=1S/C14H22O3S.Na.H/c1-3-5-9-13(4-2)12-18(15,16)17-14-10-7-6-8-11-14;;/h6-8,10-11,13H,3-5,9,12H2,1-2H3;;/q;+1;-1
InChIKeyIDPVJOMZURWZSQ-UHFFFAOYSA-N
MW294.39 g/mol
LogP0.73
Rot. Bonds8

About sodium;hydride;phenyl 2-ethylhexane-1-sulfonate

sodium;hydride;phenyl 2-ethylhexane-1-sulfonate (PubChem CID 174718751) has the molecular formula C14H23NaO3S and a molecular weight of 294.39 g/mol. Its IUPAC name is sodium;hydride;phenyl 2-ethylhexane-1-sulfonate.

Molecular Properties

Compound Namesodium;hydride;phenyl 2-ethylhexane-1-sulfonate
PubChem CID174718751
Molecular FormulaC14H23NaO3S
Molecular Weight294.39 g/mol
Exact Mass294.13
IUPAC Namesodium;hydride;phenyl 2-ethylhexane-1-sulfonate
SMILESCCCCC(CC)CS(=O)(=O)Oc1ccccc1.[H-].[Na+]
InChIInChI=1S/C14H22O3S.Na.H/c1-3-5-9-13(4-2)12-18(15,16)17-14-10-7-6-8-11-14;;/h6-8,10-11,13H,3-5,9,12H2,1-2H3;;/q;+1;-1
InChIKeyIDPVJOMZURWZSQ-UHFFFAOYSA-N
XLogP0.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
phenyl dodecane-1-sulfonate;titanium
CID 174899934
phenyl 3-methyldodecane-1-sulfonate
CID 57290544
sodium;hydride;oxirane;phenyl dodecane-1-sulfonate
CID 174794479
phenyl octadecane-7-sulfonate
CID 86192374
sodium;dodecyl phenyl sulfate;hydride
CID 173077040
4-[(2R)-2-ethylhexyl]sulfonyloxybutyl (2R)-2-ethylhexane-1-sulfonate
CID 98566301
phenyl 3-ethylpentadecanoate
CID 70007424
(2R)-N-[(2S)-2-ethylhexyl]-2-phenoxybutanamide
CID 2165377
dodecyl phenyl sulfate
CID 14931957
phenyl undecyl sulfate
CID 154488683
2-ethylhexoxy(phenoxy)phosphane
CID 23385803

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;phenyl 2-ethylhexane-1-sulfonate?
The IUPAC name of sodium;hydride;phenyl 2-ethylhexane-1-sulfonate (CID 174718751) is sodium;hydride;phenyl 2-ethylhexane-1-sulfonate.
What is the SMILES notation for sodium;hydride;phenyl 2-ethylhexane-1-sulfonate?
The canonical SMILES for sodium;hydride;phenyl 2-ethylhexane-1-sulfonate is CCCCC(CC)CS(=O)(=O)Oc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;phenyl 2-ethylhexane-1-sulfonate?
The InChIKey is IDPVJOMZURWZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S.Na.H/c1-3-5-9-13(4-2)12-18(15,16)17-14-10-7-6-8-11-14;;/h6-8,10-11,13H,3-5,9,12H2,1-2H3;;/q;+1;-1.
What are the key properties of sodium;hydride;phenyl 2-ethylhexane-1-sulfonate?
sodium;hydride;phenyl 2-ethylhexane-1-sulfonate has a molecular weight of 294.39 g/mol, XLogP of 0.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;phenyl 2-ethylhexane-1-sulfonate is sourced from PubChem (CID 174718751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).