butan-2-yl 4-propylbenzenesulfonate

C13H20O3S — CID 139720076

IUPACbutan-2-yl 4-propylbenzenesulfonate
SMILESCCCc1ccc(S(=O)(=O)OC(C)CC)cc1
InChIInChI=1S/C13H20O3S/c1-4-6-12-7-9-13(10-8-12)17(14,15)16-11(3)5-2/h7-11H,4-6H2,1-3H3
InChIKeyYIMZYRCTDLOKMJ-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.14
Rot. Bonds6

About butan-2-yl 4-propylbenzenesulfonate

butan-2-yl 4-propylbenzenesulfonate (PubChem CID 139720076) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is butan-2-yl 4-propylbenzenesulfonate.

Molecular Properties

Compound Namebutan-2-yl 4-propylbenzenesulfonate
PubChem CID139720076
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Namebutan-2-yl 4-propylbenzenesulfonate
SMILESCCCc1ccc(S(=O)(=O)OC(C)CC)cc1
InChIInChI=1S/C13H20O3S/c1-4-6-12-7-9-13(10-8-12)17(14,15)16-11(3)5-2/h7-11H,4-6H2,1-3H3
InChIKeyYIMZYRCTDLOKMJ-UHFFFAOYSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butan-2-yl 4-propylbenzenesulfonate 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

butan-2-yl 4-butan-2-ylbenzenesulfonate
CID 20754274
pentan-2-yl benzenesulfonate
CID 89440209
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate
CID 175087123
N-iodo-4-propylbenzenesulfonamide
CID 143564822
1-tert-butylsulfonyl-4-propylbenzene
CID 20680785
N-(2-ethylbutyl)-4-propylbenzenesulfonamide
CID 115613302
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
N-(2-hydroxypropyl)-4-propylbenzenesulfonamide
CID 3391675
nonadecan-2-yl benzenesulfonate
CID 140728103
CID 57376593
CID 57376593

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-propylbenzenesulfonate?
The IUPAC name of butan-2-yl 4-propylbenzenesulfonate (CID 139720076) is butan-2-yl 4-propylbenzenesulfonate.
What is the SMILES notation for butan-2-yl 4-propylbenzenesulfonate?
The canonical SMILES for butan-2-yl 4-propylbenzenesulfonate is CCCc1ccc(S(=O)(=O)OC(C)CC)cc1.
What is the InChIKey of butan-2-yl 4-propylbenzenesulfonate?
The InChIKey is YIMZYRCTDLOKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-4-6-12-7-9-13(10-8-12)17(14,15)16-11(3)5-2/h7-11H,4-6H2,1-3H3.
What are the key properties of butan-2-yl 4-propylbenzenesulfonate?
butan-2-yl 4-propylbenzenesulfonate has a molecular weight of 256.37 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-propylbenzenesulfonate is sourced from PubChem (CID 139720076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).