sodium;hydride;oxirane;phenyl dodecane-1-sulfonate

C20H35NaO4S — CID 174794479

IUPACsodium;hydride;oxirane;phenyl dodecane-1-sulfonate
SMILESC1CO1.CCCCCCCCCCCCS(=O)(=O)Oc1ccccc1.[H-].[Na+]
InChIInChI=1S/C18H30O3S.C2H4O.Na.H/c1-2-3-4-5-6-7-8-9-10-14-17-22(19,20)21-18-15-12-11-13-16-18;1-2-3-1;;/h11-13,15-16H,2-10,14,17H2,1H3;1-2H2;;/q;;+1;-1
InChIKeyYYIXTDQDCYAMMR-UHFFFAOYSA-N
MW394.55 g/mol
LogP2.45
Rot. Bonds13

About sodium;hydride;oxirane;phenyl dodecane-1-sulfonate

sodium;hydride;oxirane;phenyl dodecane-1-sulfonate (PubChem CID 174794479) has the molecular formula C20H35NaO4S and a molecular weight of 394.55 g/mol. Its IUPAC name is sodium;hydride;oxirane;phenyl dodecane-1-sulfonate.

Molecular Properties

Compound Namesodium;hydride;oxirane;phenyl dodecane-1-sulfonate
PubChem CID174794479
Molecular FormulaC20H35NaO4S
Molecular Weight394.55 g/mol
Exact Mass394.22
IUPAC Namesodium;hydride;oxirane;phenyl dodecane-1-sulfonate
SMILESC1CO1.CCCCCCCCCCCCS(=O)(=O)Oc1ccccc1.[H-].[Na+]
InChIInChI=1S/C18H30O3S.C2H4O.Na.H/c1-2-3-4-5-6-7-8-9-10-14-17-22(19,20)21-18-15-12-11-13-16-18;1-2-3-1;;/h11-13,15-16H,2-10,14,17H2,1H3;1-2H2;;/q;;+1;-1
InChIKeyYYIXTDQDCYAMMR-UHFFFAOYSA-N
XLogP2.45
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 52.45
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze sodium;hydride;oxirane;phenyl dodecane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl dodecane-1-sulfonate;titanium
CID 174899934
[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate
CID 19763206
sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
phenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate
CID 87453116
disodium;nonoxybenzene;oxirane;sulfate
CID 174533942
(4-methylphenyl) decane-1-sulfonate
CID 87380183
phenyl 3-methyldodecane-1-sulfonate
CID 57290544
[3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate
CID 101019941
azane;dodecoxybenzene;oxirane;sulfuric acid
CID 174520551
diphenyl ethane-1,2-disulfonate
CID 4219954
sodium;dodecyl phenyl sulfate;hydride
CID 173077040
sodium;hydride;phenyl 2-ethylhexane-1-sulfonate
CID 174718751

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;oxirane;phenyl dodecane-1-sulfonate?
The IUPAC name of sodium;hydride;oxirane;phenyl dodecane-1-sulfonate (CID 174794479) is sodium;hydride;oxirane;phenyl dodecane-1-sulfonate.
What is the SMILES notation for sodium;hydride;oxirane;phenyl dodecane-1-sulfonate?
The canonical SMILES for sodium;hydride;oxirane;phenyl dodecane-1-sulfonate is C1CO1.CCCCCCCCCCCCS(=O)(=O)Oc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;oxirane;phenyl dodecane-1-sulfonate?
The InChIKey is YYIXTDQDCYAMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.C2H4O.Na.H/c1-2-3-4-5-6-7-8-9-10-14-17-22(19,20)21-18-15-12-11-13-16-18;1-2-3-1;;/h11-13,15-16H,2-10,14,17H2,1H3;1-2H2;;/q;;+1;-1.
What are the key properties of sodium;hydride;oxirane;phenyl dodecane-1-sulfonate?
sodium;hydride;oxirane;phenyl dodecane-1-sulfonate has a molecular weight of 394.55 g/mol, XLogP of 2.45, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;oxirane;phenyl dodecane-1-sulfonate is sourced from PubChem (CID 174794479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).