1-tert-butyl-4-[(E)-2-phenylethenyl]sulfonylbenzene

C18H20O2S — CID 5382413

IUPAC1-tert-butyl-4-[(E)-2-phenylethenyl]sulfonylbenzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H20O2S/c1-18(2,3)16-9-11-17(12-10-16)21(19,20)14-13-15-7-5-4-6-8-15/h4-14H,1-3H3/b14-13+
InChIKeyIOOHLKGUAKACCB-BUHFOSPRSA-N
MW300.42 g/mol
LogP4.43
Rot. Bonds3

About 1-tert-butyl-4-[(E)-2-phenylethenyl]sulfonylbenzene

1-tert-butyl-4-[(E)-2-phenylethenyl]sulfonylbenzene (PubChem CID 5382413) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 1-tert-butyl-4-[(E)-2-phenylethenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-[(E)-2-phenylethenyl]sulfonylbenzene
PubChem CID5382413
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name1-tert-butyl-4-[(E)-2-phenylethenyl]sulfonylbenzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H20O2S/c1-18(2,3)16-9-11-17(12-10-16)21(19,20)14-13-15-7-5-4-6-8-15/h4-14H,1-3H3/b14-13+
InChIKeyIOOHLKGUAKACCB-BUHFOSPRSA-N
XLogP4.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(E)-2-phenylethenyl]sulfonylbenzene?
The IUPAC name of 1-tert-butyl-4-[(E)-2-phenylethenyl]sulfonylbenzene (CID 5382413) is 1-tert-butyl-4-[(E)-2-phenylethenyl]sulfonylbenzene.
What is the SMILES notation for 1-tert-butyl-4-[(E)-2-phenylethenyl]sulfonylbenzene?
The canonical SMILES for 1-tert-butyl-4-[(E)-2-phenylethenyl]sulfonylbenzene is CC(C)(C)c1ccc(S(=O)(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of 1-tert-butyl-4-[(E)-2-phenylethenyl]sulfonylbenzene?
The InChIKey is IOOHLKGUAKACCB-BUHFOSPRSA-N. The full InChI is InChI=1S/C18H20O2S/c1-18(2,3)16-9-11-17(12-10-16)21(19,20)14-13-15-7-5-4-6-8-15/h4-14H,1-3H3/b14-13+.
What are the key properties of 1-tert-butyl-4-[(E)-2-phenylethenyl]sulfonylbenzene?
1-tert-butyl-4-[(E)-2-phenylethenyl]sulfonylbenzene has a molecular weight of 300.42 g/mol, XLogP of 4.43, 3 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)-2-phenylethenyl]sulfonylbenzene is sourced from PubChem (CID 5382413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).