sulfuric acid;tetradecane;tetradecan-1-ol;hydrate

C28H64O6S — CID 174900097

IUPACsulfuric acid;tetradecane;tetradecan-1-ol;hydrate
SMILESCCCCCCCCCCCCCC.CCCCCCCCCCCCCCO.O.O=S(=O)(O)O
InChIInChI=1S/C14H30O.C14H30.H2O4S.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-5(2,3)4;/h15H,2-14H2,1H3;3-14H2,1-2H3;(H2,1,2,3,4);1H2
InChIKeyRJDUMPMTIXRMPP-UHFFFAOYSA-N
MW528.88 g/mol
LogP8.91
Rot. Bonds23

About sulfuric acid;tetradecane;tetradecan-1-ol;hydrate

sulfuric acid;tetradecane;tetradecan-1-ol;hydrate (PubChem CID 174900097) has the molecular formula C28H64O6S and a molecular weight of 528.88 g/mol. Its IUPAC name is sulfuric acid;tetradecane;tetradecan-1-ol;hydrate.

Molecular Properties

Compound Namesulfuric acid;tetradecane;tetradecan-1-ol;hydrate
PubChem CID174900097
Molecular FormulaC28H64O6S
Molecular Weight528.88 g/mol
Exact Mass528.44
IUPAC Namesulfuric acid;tetradecane;tetradecan-1-ol;hydrate
SMILESCCCCCCCCCCCCCC.CCCCCCCCCCCCCCO.O.O=S(=O)(O)O
InChIInChI=1S/C14H30O.C14H30.H2O4S.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-5(2,3)4;/h15H,2-14H2,1H3;3-14H2,1-2H3;(H2,1,2,3,4);1H2
InChIKeyRJDUMPMTIXRMPP-UHFFFAOYSA-N
XLogP8.91
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.88
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

sulfuric acid;tetradecan-1-ol
CID 87699970
sodium;dodecan-1-ol;hydride;sulfuric acid;hydrate
CID 173456985
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CID 174737842
dodecan-1-ol;sulfane;sulfuric acid
CID 174348674
pentan-1-ol;sulfuric acid
CID 87844098
magnesium;dodecan-1-ol;hydride;sulfuric acid
CID 174836259
sodium;hydride;pentan-1-ol;sulfuric acid
CID 175097757
sulfuric acid;tridecane
CID 91872702
bis(hexan-1-ol);zirconium;dihydrate
CID 175523338
octan-1-ol;titanium;trihydrate
CID 87862444
azane;decan-1-ol;hydrate
CID 174925863
sodium;sulfuric acid;tetradecane
CID 170922474

Frequently Asked Questions

What is the IUPAC name of sulfuric acid;tetradecane;tetradecan-1-ol;hydrate?
The IUPAC name of sulfuric acid;tetradecane;tetradecan-1-ol;hydrate (CID 174900097) is sulfuric acid;tetradecane;tetradecan-1-ol;hydrate.
What is the SMILES notation for sulfuric acid;tetradecane;tetradecan-1-ol;hydrate?
The canonical SMILES for sulfuric acid;tetradecane;tetradecan-1-ol;hydrate is CCCCCCCCCCCCCC.CCCCCCCCCCCCCCO.O.O=S(=O)(O)O.
What is the InChIKey of sulfuric acid;tetradecane;tetradecan-1-ol;hydrate?
The InChIKey is RJDUMPMTIXRMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O.C14H30.H2O4S.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-5(2,3)4;/h15H,2-14H2,1H3;3-14H2,1-2H3;(H2,1,2,3,4);1H2.
What are the key properties of sulfuric acid;tetradecane;tetradecan-1-ol;hydrate?
sulfuric acid;tetradecane;tetradecan-1-ol;hydrate has a molecular weight of 528.88 g/mol, XLogP of 8.91, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfuric acid;tetradecane;tetradecan-1-ol;hydrate is sourced from PubChem (CID 174900097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).