3-[(2-benzylphenyl)sulfonylmethyl]-2-ethylhex-2-enal

C22H26O3S — CID 57036474

IUPAC3-[(2-benzylphenyl)sulfonylmethyl]-2-ethylhex-2-enal
SMILESCCCC(CS(=O)(=O)c1ccccc1Cc1ccccc1)=C(C=O)CC
InChIInChI=1S/C22H26O3S/c1-3-10-21(19(4-2)16-23)17-26(24,25)22-14-9-8-13-20(22)15-18-11-6-5-7-12-18/h5-9,11-14,16H,3-4,10,15,17H2,1-2H3
InChIKeyCTBWXAFPGPEUSR-UHFFFAOYSA-N
MW370.51 g/mol
LogP4.76
Rot. Bonds9

About 3-[(2-benzylphenyl)sulfonylmethyl]-2-ethylhex-2-enal

3-[(2-benzylphenyl)sulfonylmethyl]-2-ethylhex-2-enal (PubChem CID 57036474) has the molecular formula C22H26O3S and a molecular weight of 370.51 g/mol. Its IUPAC name is 3-[(2-benzylphenyl)sulfonylmethyl]-2-ethylhex-2-enal.

Molecular Properties

Compound Name3-[(2-benzylphenyl)sulfonylmethyl]-2-ethylhex-2-enal
PubChem CID57036474
Molecular FormulaC22H26O3S
Molecular Weight370.51 g/mol
Exact Mass370.16
IUPAC Name3-[(2-benzylphenyl)sulfonylmethyl]-2-ethylhex-2-enal
SMILESCCCC(CS(=O)(=O)c1ccccc1Cc1ccccc1)=C(C=O)CC
InChIInChI=1S/C22H26O3S/c1-3-10-21(19(4-2)16-23)17-26(24,25)22-14-9-8-13-20(22)15-18-11-6-5-7-12-18/h5-9,11-14,16H,3-4,10,15,17H2,1-2H3
InChIKeyCTBWXAFPGPEUSR-UHFFFAOYSA-N
XLogP4.76
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzylphenyl)sulfonylmethyl]-2-ethylhex-2-enal?
The IUPAC name of 3-[(2-benzylphenyl)sulfonylmethyl]-2-ethylhex-2-enal (CID 57036474) is 3-[(2-benzylphenyl)sulfonylmethyl]-2-ethylhex-2-enal.
What is the SMILES notation for 3-[(2-benzylphenyl)sulfonylmethyl]-2-ethylhex-2-enal?
The canonical SMILES for 3-[(2-benzylphenyl)sulfonylmethyl]-2-ethylhex-2-enal is CCCC(CS(=O)(=O)c1ccccc1Cc1ccccc1)=C(C=O)CC.
What is the InChIKey of 3-[(2-benzylphenyl)sulfonylmethyl]-2-ethylhex-2-enal?
The InChIKey is CTBWXAFPGPEUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3S/c1-3-10-21(19(4-2)16-23)17-26(24,25)22-14-9-8-13-20(22)15-18-11-6-5-7-12-18/h5-9,11-14,16H,3-4,10,15,17H2,1-2H3.
What are the key properties of 3-[(2-benzylphenyl)sulfonylmethyl]-2-ethylhex-2-enal?
3-[(2-benzylphenyl)sulfonylmethyl]-2-ethylhex-2-enal has a molecular weight of 370.51 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzylphenyl)sulfonylmethyl]-2-ethylhex-2-enal is sourced from PubChem (CID 57036474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).