[(2S)-2-(benzenesulfonylmethyl)but-3-enyl]benzene

C17H18O2S — CID 101036585

IUPAC[(2S)-2-(benzenesulfonylmethyl)but-3-enyl]benzene
SMILESC=C[C@H](Cc1ccccc1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18O2S/c1-2-15(13-16-9-5-3-6-10-16)14-20(18,19)17-11-7-4-8-12-17/h2-12,15H,1,13-14H2/t15-/m1/s1
InChIKeyOBARUINULHOUCE-OAHLLOKOSA-N
MW286.40 g/mol
LogP3.51
Rot. Bonds6

About [(2S)-2-(benzenesulfonylmethyl)but-3-enyl]benzene

[(2S)-2-(benzenesulfonylmethyl)but-3-enyl]benzene (PubChem CID 101036585) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is [(2S)-2-(benzenesulfonylmethyl)but-3-enyl]benzene.

Molecular Properties

Compound Name[(2S)-2-(benzenesulfonylmethyl)but-3-enyl]benzene
PubChem CID101036585
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name[(2S)-2-(benzenesulfonylmethyl)but-3-enyl]benzene
SMILESC=C[C@H](Cc1ccccc1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18O2S/c1-2-15(13-16-9-5-3-6-10-16)14-20(18,19)17-11-7-4-8-12-17/h2-12,15H,1,13-14H2/t15-/m1/s1
InChIKeyOBARUINULHOUCE-OAHLLOKOSA-N
XLogP3.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(3S)-3-amino-6-benzyl-2-methyloct-7-en-4-one
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[(3R)-3-methylhex-5-enyl]sulfonylbenzene
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[2-(benzenesulfonyl)-2-benzylbut-3-enyl]benzene
CID 71382071

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(benzenesulfonylmethyl)but-3-enyl]benzene?
The IUPAC name of [(2S)-2-(benzenesulfonylmethyl)but-3-enyl]benzene (CID 101036585) is [(2S)-2-(benzenesulfonylmethyl)but-3-enyl]benzene.
What is the SMILES notation for [(2S)-2-(benzenesulfonylmethyl)but-3-enyl]benzene?
The canonical SMILES for [(2S)-2-(benzenesulfonylmethyl)but-3-enyl]benzene is C=C[C@H](Cc1ccccc1)CS(=O)(=O)c1ccccc1.
What is the InChIKey of [(2S)-2-(benzenesulfonylmethyl)but-3-enyl]benzene?
The InChIKey is OBARUINULHOUCE-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18O2S/c1-2-15(13-16-9-5-3-6-10-16)14-20(18,19)17-11-7-4-8-12-17/h2-12,15H,1,13-14H2/t15-/m1/s1.
What are the key properties of [(2S)-2-(benzenesulfonylmethyl)but-3-enyl]benzene?
[(2S)-2-(benzenesulfonylmethyl)but-3-enyl]benzene has a molecular weight of 286.40 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(benzenesulfonylmethyl)but-3-enyl]benzene is sourced from PubChem (CID 101036585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).