tert-butyl 2-butylbenzenesulfonate

C14H22O3S — CID 140976068

IUPACtert-butyl 2-butylbenzenesulfonate
SMILESCCCCc1ccccc1S(=O)(=O)OC(C)(C)C
InChIInChI=1S/C14H22O3S/c1-5-6-9-12-10-7-8-11-13(12)18(15,16)17-14(2,3)4/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyHYITYBYIWBGCBV-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.53
Rot. Bonds5

About tert-butyl 2-butylbenzenesulfonate

tert-butyl 2-butylbenzenesulfonate (PubChem CID 140976068) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is tert-butyl 2-butylbenzenesulfonate.

Molecular Properties

Compound Nametert-butyl 2-butylbenzenesulfonate
PubChem CID140976068
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Nametert-butyl 2-butylbenzenesulfonate
SMILESCCCCc1ccccc1S(=O)(=O)OC(C)(C)C
InChIInChI=1S/C14H22O3S/c1-5-6-9-12-10-7-8-11-13(12)18(15,16)17-14(2,3)4/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyHYITYBYIWBGCBV-UHFFFAOYSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.53
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

phenyl 2-butylbenzenesulfonate
CID 140976064
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2-dodecylbenzenesulfonate
CID 22593428
potassium;2-butylbenzenesulfonic acid;hydride
CID 173092606
azane;16,16-dimethylheptadecyl 2-dodecylbenzenesulfonate
CID 172838159
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-nonylbenzenesulfonamide
CID 70447042
2-dodecylbenzenesulfonyl bromide
CID 175762421
2-docosylbenzenesulfonic acid
CID 14818387
bis(2-hexylbenzenesulfonate);iron(2+)
CID 88621063
magnesium bis(2-tetracontylbenzenesulfonate)
CID 101306554
antimony(3+);tris(2-dodecylbenzenesulfonate)
CID 23463604
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-butylbenzenesulfonate?
The IUPAC name of tert-butyl 2-butylbenzenesulfonate (CID 140976068) is tert-butyl 2-butylbenzenesulfonate.
What is the SMILES notation for tert-butyl 2-butylbenzenesulfonate?
The canonical SMILES for tert-butyl 2-butylbenzenesulfonate is CCCCc1ccccc1S(=O)(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-butylbenzenesulfonate?
The InChIKey is HYITYBYIWBGCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-5-6-9-12-10-7-8-11-13(12)18(15,16)17-14(2,3)4/h7-8,10-11H,5-6,9H2,1-4H3.
What are the key properties of tert-butyl 2-butylbenzenesulfonate?
tert-butyl 2-butylbenzenesulfonate has a molecular weight of 270.39 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-butylbenzenesulfonate is sourced from PubChem (CID 140976068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).