propyl 3-propylbenzenesulfonate

C12H18O3S — CID 139720072

IUPACpropyl 3-propylbenzenesulfonate
SMILESCCCOS(=O)(=O)c1cccc(CCC)c1
InChIInChI=1S/C12H18O3S/c1-3-6-11-7-5-8-12(10-11)16(13,14)15-9-4-2/h5,7-8,10H,3-4,6,9H2,1-2H3
InChIKeyUNWVVBGCVTXCJK-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.75
Rot. Bonds6

About propyl 3-propylbenzenesulfonate

propyl 3-propylbenzenesulfonate (PubChem CID 139720072) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is propyl 3-propylbenzenesulfonate.

Molecular Properties

Compound Namepropyl 3-propylbenzenesulfonate
PubChem CID139720072
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Namepropyl 3-propylbenzenesulfonate
SMILESCCCOS(=O)(=O)c1cccc(CCC)c1
InChIInChI=1S/C12H18O3S/c1-3-6-11-7-5-8-12(10-11)16(13,14)15-9-4-2/h5,7-8,10H,3-4,6,9H2,1-2H3
InChIKeyUNWVVBGCVTXCJK-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 3-propylbenzenesulfonate?
The IUPAC name of propyl 3-propylbenzenesulfonate (CID 139720072) is propyl 3-propylbenzenesulfonate.
What is the SMILES notation for propyl 3-propylbenzenesulfonate?
The canonical SMILES for propyl 3-propylbenzenesulfonate is CCCOS(=O)(=O)c1cccc(CCC)c1.
What is the InChIKey of propyl 3-propylbenzenesulfonate?
The InChIKey is UNWVVBGCVTXCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-3-6-11-7-5-8-12(10-11)16(13,14)15-9-4-2/h5,7-8,10H,3-4,6,9H2,1-2H3.
What are the key properties of propyl 3-propylbenzenesulfonate?
propyl 3-propylbenzenesulfonate has a molecular weight of 242.34 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-propylbenzenesulfonate is sourced from PubChem (CID 139720072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).