pentan-1-ol;sulfuric acid

C5H14O5S — CID 87844098

IUPACpentan-1-ol;sulfuric acid
SMILESCCCCCO.O=S(=O)(O)O
InChIInChI=1S/C5H12O.H2O4S/c1-2-3-4-5-6;1-5(2,3)4/h6H,2-5H2,1H3;(H2,1,2,3,4)
InChIKeyCLNBEZKRJFHGIS-UHFFFAOYSA-N
MW186.23 g/mol
LogP0.52
Rot. Bonds3

About pentan-1-ol;sulfuric acid

pentan-1-ol;sulfuric acid (PubChem CID 87844098) has the molecular formula C5H14O5S and a molecular weight of 186.23 g/mol. Its IUPAC name is pentan-1-ol;sulfuric acid.

Molecular Properties

Compound Namepentan-1-ol;sulfuric acid
PubChem CID87844098
Molecular FormulaC5H14O5S
Molecular Weight186.23 g/mol
Exact Mass186.06
IUPAC Namepentan-1-ol;sulfuric acid
SMILESCCCCCO.O=S(=O)(O)O
InChIInChI=1S/C5H12O.H2O4S/c1-2-3-4-5-6;1-5(2,3)4/h6H,2-5H2,1H3;(H2,1,2,3,4)
InChIKeyCLNBEZKRJFHGIS-UHFFFAOYSA-N
XLogP0.52
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.52
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
sulfuric acid;tetradecane;tetradecan-1-ol;hydrate
CID 174900097
octan-1-ol;sulfuric acid;zinc
CID 174737842
sodium;hydride;pentan-1-ol;sulfuric acid
CID 175097757
dodecan-1-ol;sulfane;sulfuric acid
CID 174348674
magnesium;dodecan-1-ol;hydride;sulfuric acid
CID 174836259
sodium;dodecan-1-ol;hydride;sulfuric acid;hydrate
CID 173456985
sulfuric acid;tridecane
CID 91872702
5-methyldodecan-1-ol;sulfuric acid
CID 87950603
11-methylhexadecan-1-ol;sulfuric acid
CID 87591913
10-methylhexadecan-1-ol;sulfuric acid
CID 87592711
sodium;sulfuric acid;tetradecane
CID 170922474

Frequently Asked Questions

What is the IUPAC name of pentan-1-ol;sulfuric acid?
The IUPAC name of pentan-1-ol;sulfuric acid (CID 87844098) is pentan-1-ol;sulfuric acid.
What is the SMILES notation for pentan-1-ol;sulfuric acid?
The canonical SMILES for pentan-1-ol;sulfuric acid is CCCCCO.O=S(=O)(O)O.
What is the InChIKey of pentan-1-ol;sulfuric acid?
The InChIKey is CLNBEZKRJFHGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O.H2O4S/c1-2-3-4-5-6;1-5(2,3)4/h6H,2-5H2,1H3;(H2,1,2,3,4).
What are the key properties of pentan-1-ol;sulfuric acid?
pentan-1-ol;sulfuric acid has a molecular weight of 186.23 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-1-ol;sulfuric acid is sourced from PubChem (CID 87844098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).