propyl hydrogen sulfate;hydrate

C3H10O5S — CID 88639002

IUPACpropyl hydrogen sulfate;hydrate
SMILESCCCOS(=O)(=O)O.O
InChIInChI=1S/C3H8O4S.H2O/c1-2-3-7-8(4,5)6;/h2-3H2,1H3,(H,4,5,6);1H2
InChIKeyYFJQVDQKANAJQV-UHFFFAOYSA-N
MW158.17 g/mol
LogP-0.61
Rot. Bonds3

About propyl hydrogen sulfate;hydrate

propyl hydrogen sulfate;hydrate (PubChem CID 88639002) has the molecular formula C3H10O5S and a molecular weight of 158.17 g/mol. Its IUPAC name is propyl hydrogen sulfate;hydrate.

Molecular Properties

Compound Namepropyl hydrogen sulfate;hydrate
PubChem CID88639002
Molecular FormulaC3H10O5S
Molecular Weight158.17 g/mol
Exact Mass158.02
IUPAC Namepropyl hydrogen sulfate;hydrate
SMILESCCCOS(=O)(=O)O.O
InChIInChI=1S/C3H8O4S.H2O/c1-2-3-7-8(4,5)6;/h2-3H2,1H3,(H,4,5,6);1H2
InChIKeyYFJQVDQKANAJQV-UHFFFAOYSA-N
XLogP-0.61
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.17
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze propyl hydrogen sulfate;hydrate 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

methanamine;propyl hydrogen sulfate
CID 174898654
propyl hydrogen sulfate;sulfane;urea
CID 174898459
tridecyl hydrogen sulfate;hydrate
CID 88668618
butyl hydrogen sulfate;phosphane
CID 173112718
butyl hydrogen sulfate;heptane
CID 175360663
butyl hydrogen sulfate;hydrazine
CID 88762415
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
ethoxyethane;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;propyl hydrogen sulfate
CID 87747917
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
alumane;octadecyl hydrogen sulfate
CID 175420064
magnesium icosyl hydrogen sulfate
CID 21125099

Frequently Asked Questions

What is the IUPAC name of propyl hydrogen sulfate;hydrate?
The IUPAC name of propyl hydrogen sulfate;hydrate (CID 88639002) is propyl hydrogen sulfate;hydrate.
What is the SMILES notation for propyl hydrogen sulfate;hydrate?
The canonical SMILES for propyl hydrogen sulfate;hydrate is CCCOS(=O)(=O)O.O.
What is the InChIKey of propyl hydrogen sulfate;hydrate?
The InChIKey is YFJQVDQKANAJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O4S.H2O/c1-2-3-7-8(4,5)6;/h2-3H2,1H3,(H,4,5,6);1H2.
What are the key properties of propyl hydrogen sulfate;hydrate?
propyl hydrogen sulfate;hydrate has a molecular weight of 158.17 g/mol, XLogP of -0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl hydrogen sulfate;hydrate is sourced from PubChem (CID 88639002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).