propylsulfonyl benzenesulfonate

C9H12O5S2 — CID 174788373

IUPACpropylsulfonyl benzenesulfonate
SMILESCCCS(=O)(=O)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H12O5S2/c1-2-8-15(10,11)14-16(12,13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyOAQXYTBZBLNTJL-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.13
Rot. Bonds5

About propylsulfonyl benzenesulfonate

propylsulfonyl benzenesulfonate (PubChem CID 174788373) has the molecular formula C9H12O5S2 and a molecular weight of 264.32 g/mol. Its IUPAC name is propylsulfonyl benzenesulfonate.

Molecular Properties

Compound Namepropylsulfonyl benzenesulfonate
PubChem CID174788373
Molecular FormulaC9H12O5S2
Molecular Weight264.32 g/mol
Exact Mass264.01
IUPAC Namepropylsulfonyl benzenesulfonate
SMILESCCCS(=O)(=O)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H12O5S2/c1-2-8-15(10,11)14-16(12,13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyOAQXYTBZBLNTJL-UHFFFAOYSA-N
XLogP1.13
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propylsulfonyl benzenesulfonate 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

propylsulfonyl propane-1-sulfonate
CID 11031687
dodecoxysulfonyl benzenesulfonate
CID 174523109
sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
3-(3-methyl-2-sulfanyl-2H-imidazol-1-yl)propylsulfonyl benzenesulfonate
CID 175165046
(triphenyl-λ4-sulfanyl) 4-butylbenzenesulfonate
CID 87459919
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
(2-propylphenyl) benzenesulfonate
CID 19966677
4-(3-methylimidazol-3-ium-1-yl)butylsulfonyl benzenesulfonate
CID 175037464
CID 157196428
CID 157196428
CID 159146829
CID 159146829
pentan-2-yl benzenesulfonate
CID 89440209
CID 161209831
CID 161209831

Frequently Asked Questions

What is the IUPAC name of propylsulfonyl benzenesulfonate?
The IUPAC name of propylsulfonyl benzenesulfonate (CID 174788373) is propylsulfonyl benzenesulfonate.
What is the SMILES notation for propylsulfonyl benzenesulfonate?
The canonical SMILES for propylsulfonyl benzenesulfonate is CCCS(=O)(=O)OS(=O)(=O)c1ccccc1.
What is the InChIKey of propylsulfonyl benzenesulfonate?
The InChIKey is OAQXYTBZBLNTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5S2/c1-2-8-15(10,11)14-16(12,13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of propylsulfonyl benzenesulfonate?
propylsulfonyl benzenesulfonate has a molecular weight of 264.32 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propylsulfonyl benzenesulfonate is sourced from PubChem (CID 174788373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).