(4-tert-butylphenyl) prop-2-ene-1-sulfonate

C13H18O3S — CID 87754864

IUPAC(4-tert-butylphenyl) prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H18O3S/c1-5-10-17(14,15)16-12-8-6-11(7-9-12)13(2,3)4/h5-9H,1,10H2,2-4H3
InChIKeyCIROHVCLOHHQQB-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.88
Rot. Bonds4

About (4-tert-butylphenyl) prop-2-ene-1-sulfonate

(4-tert-butylphenyl) prop-2-ene-1-sulfonate (PubChem CID 87754864) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is (4-tert-butylphenyl) prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name(4-tert-butylphenyl) prop-2-ene-1-sulfonate
PubChem CID87754864
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name(4-tert-butylphenyl) prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H18O3S/c1-5-10-17(14,15)16-12-8-6-11(7-9-12)13(2,3)4/h5-9H,1,10H2,2-4H3
InChIKeyCIROHVCLOHHQQB-UHFFFAOYSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl) 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate
CID 168776434
lithium;(4-tert-butylphenyl) hydrogen sulfate;hydride
CID 173469296
1-but-3-enoxy-4-tert-butylbenzene
CID 42600781
N'-[2-(4-tert-butylphenoxy)acetyl]-4-prop-2-enoxybenzohydrazide
CID 4945083
[4-(trifluoromethyl)phenyl] methylsulfonylmethanesulfonate
CID 2805966
2-(4-tert-butylphenoxy)sulfonylsulfonyloxynaphthalene
CID 91602635
(4-tert-butylphenyl) formate
CID 15727718
(4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35292720
1-N',6-N'-bis[2-(4-tert-butylphenoxy)acetyl]hexanedihydrazide
CID 3322788
1,4-ditert-butylbenzene;2,2-dimethylpropane;methylsulfonylmethane;propane
CID 157161752
[4-[2-[4-[3-(4-tert-butyl-2,6-diiodophenoxy)propylsulfonyloxy]phenyl]propan-2-yl]phenyl] 3-(4-tert-butyl-2,6-diiodophenoxy)propane-1-sulfonate
CID 10876948
[4-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]phenyl] sulfamate
CID 10273860

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) prop-2-ene-1-sulfonate?
The IUPAC name of (4-tert-butylphenyl) prop-2-ene-1-sulfonate (CID 87754864) is (4-tert-butylphenyl) prop-2-ene-1-sulfonate.
What is the SMILES notation for (4-tert-butylphenyl) prop-2-ene-1-sulfonate?
The canonical SMILES for (4-tert-butylphenyl) prop-2-ene-1-sulfonate is C=CCS(=O)(=O)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl) prop-2-ene-1-sulfonate?
The InChIKey is CIROHVCLOHHQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-5-10-17(14,15)16-12-8-6-11(7-9-12)13(2,3)4/h5-9H,1,10H2,2-4H3.
What are the key properties of (4-tert-butylphenyl) prop-2-ene-1-sulfonate?
(4-tert-butylphenyl) prop-2-ene-1-sulfonate has a molecular weight of 254.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) prop-2-ene-1-sulfonate is sourced from PubChem (CID 87754864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).