butan-2-yl 4-butan-2-ylbenzenesulfonate

C14H22O3S — CID 20754274

IUPACbutan-2-yl 4-butan-2-ylbenzenesulfonate
SMILESCCC(C)OS(=O)(=O)c1ccc(C(C)CC)cc1
InChIInChI=1S/C14H22O3S/c1-5-11(3)13-7-9-14(10-8-13)18(15,16)17-12(4)6-2/h7-12H,5-6H2,1-4H3
InChIKeyLIRSFQDCGOPULP-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.70
Rot. Bonds6

About butan-2-yl 4-butan-2-ylbenzenesulfonate

butan-2-yl 4-butan-2-ylbenzenesulfonate (PubChem CID 20754274) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is butan-2-yl 4-butan-2-ylbenzenesulfonate.

Molecular Properties

Compound Namebutan-2-yl 4-butan-2-ylbenzenesulfonate
PubChem CID20754274
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Namebutan-2-yl 4-butan-2-ylbenzenesulfonate
SMILESCCC(C)OS(=O)(=O)c1ccc(C(C)CC)cc1
InChIInChI=1S/C14H22O3S/c1-5-11(3)13-7-9-14(10-8-13)18(15,16)17-12(4)6-2/h7-12H,5-6H2,1-4H3
InChIKeyLIRSFQDCGOPULP-UHFFFAOYSA-N
XLogP3.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.70
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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Related Compounds

butan-2-yl 4-propylbenzenesulfonate
CID 139720076
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971
2,2-dimethylpropyl 4-butan-2-ylbenzenesulfonate
CID 18731090
4-butan-2-ylbenzenesulfonyl chloride
CID 3776048
4-[(2R)-butan-2-yl]benzenesulfonyl chloride
CID 98062552
4-butan-2-yl-N-methylbenzenesulfonamide
CID 19684297
(2-methyl-1,3-dioxolan-2-yl)methyl 4-butan-2-ylbenzenesulfonate
CID 59751592
4-butan-2-yl-N-[4-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 25042708
4-butan-2-yl-N-(2-methylpropoxy)benzenesulfonamide
CID 82715696
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate
CID 162215366

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-butan-2-ylbenzenesulfonate?
The IUPAC name of butan-2-yl 4-butan-2-ylbenzenesulfonate (CID 20754274) is butan-2-yl 4-butan-2-ylbenzenesulfonate.
What is the SMILES notation for butan-2-yl 4-butan-2-ylbenzenesulfonate?
The canonical SMILES for butan-2-yl 4-butan-2-ylbenzenesulfonate is CCC(C)OS(=O)(=O)c1ccc(C(C)CC)cc1.
What is the InChIKey of butan-2-yl 4-butan-2-ylbenzenesulfonate?
The InChIKey is LIRSFQDCGOPULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-5-11(3)13-7-9-14(10-8-13)18(15,16)17-12(4)6-2/h7-12H,5-6H2,1-4H3.
What are the key properties of butan-2-yl 4-butan-2-ylbenzenesulfonate?
butan-2-yl 4-butan-2-ylbenzenesulfonate has a molecular weight of 270.39 g/mol, XLogP of 3.70, 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-butan-2-ylbenzenesulfonate is sourced from PubChem (CID 20754274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).