1-tert-butyl-4-[(E)-prop-1-enyl]sulfonylbenzene

C13H18O2S — CID 57400965

IUPAC1-tert-butyl-4-[(E)-prop-1-enyl]sulfonylbenzene
SMILESC/C=C/S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H18O2S/c1-5-10-16(14,15)12-8-6-11(7-9-12)13(2,3)4/h5-10H,1-4H3/b10-5+
InChIKeyROCBWYRSBBBDNJ-BJMVGYQFSA-N
MW238.35 g/mol
LogP3.29
Rot. Bonds2

About 1-tert-butyl-4-[(E)-prop-1-enyl]sulfonylbenzene

1-tert-butyl-4-[(E)-prop-1-enyl]sulfonylbenzene (PubChem CID 57400965) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 1-tert-butyl-4-[(E)-prop-1-enyl]sulfonylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-[(E)-prop-1-enyl]sulfonylbenzene
PubChem CID57400965
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name1-tert-butyl-4-[(E)-prop-1-enyl]sulfonylbenzene
SMILESC/C=C/S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H18O2S/c1-5-10-16(14,15)12-8-6-11(7-9-12)13(2,3)4/h5-10H,1-4H3/b10-5+
InChIKeyROCBWYRSBBBDNJ-BJMVGYQFSA-N
XLogP3.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-4-[(E)-prop-1-enyl]sulfonylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(E)-prop-1-enyl]sulfonylbenzene?
The IUPAC name of 1-tert-butyl-4-[(E)-prop-1-enyl]sulfonylbenzene (CID 57400965) is 1-tert-butyl-4-[(E)-prop-1-enyl]sulfonylbenzene.
What is the SMILES notation for 1-tert-butyl-4-[(E)-prop-1-enyl]sulfonylbenzene?
The canonical SMILES for 1-tert-butyl-4-[(E)-prop-1-enyl]sulfonylbenzene is C/C=C/S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-[(E)-prop-1-enyl]sulfonylbenzene?
The InChIKey is ROCBWYRSBBBDNJ-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H18O2S/c1-5-10-16(14,15)12-8-6-11(7-9-12)13(2,3)4/h5-10H,1-4H3/b10-5+.
What are the key properties of 1-tert-butyl-4-[(E)-prop-1-enyl]sulfonylbenzene?
1-tert-butyl-4-[(E)-prop-1-enyl]sulfonylbenzene has a molecular weight of 238.35 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(E)-prop-1-enyl]sulfonylbenzene is sourced from PubChem (CID 57400965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).