2-[(2-benzyl-5-methoxyphenyl)sulfonylmethyl]-2-ethylhexanal

C23H30O4S — CID 22325202

IUPAC2-[(2-benzyl-5-methoxyphenyl)sulfonylmethyl]-2-ethylhexanal
SMILESCCCCC(C=O)(CC)CS(=O)(=O)c1cc(OC)ccc1Cc1ccccc1
InChIInChI=1S/C23H30O4S/c1-4-6-14-23(5-2,17-24)18-28(25,26)22-16-21(27-3)13-12-20(22)15-19-10-8-7-9-11-19/h7-13,16-17H,4-6,14-15,18H2,1-3H3
InChIKeyZOSLFFLXHFSDCG-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.85
Rot. Bonds11

About 2-[(2-benzyl-5-methoxyphenyl)sulfonylmethyl]-2-ethylhexanal

2-[(2-benzyl-5-methoxyphenyl)sulfonylmethyl]-2-ethylhexanal (PubChem CID 22325202) has the molecular formula C23H30O4S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-[(2-benzyl-5-methoxyphenyl)sulfonylmethyl]-2-ethylhexanal.

Molecular Properties

Compound Name2-[(2-benzyl-5-methoxyphenyl)sulfonylmethyl]-2-ethylhexanal
PubChem CID22325202
Molecular FormulaC23H30O4S
Molecular Weight402.56 g/mol
Exact Mass402.19
IUPAC Name2-[(2-benzyl-5-methoxyphenyl)sulfonylmethyl]-2-ethylhexanal
SMILESCCCCC(C=O)(CC)CS(=O)(=O)c1cc(OC)ccc1Cc1ccccc1
InChIInChI=1S/C23H30O4S/c1-4-6-14-23(5-2,17-24)18-28(25,26)22-16-21(27-3)13-12-20(22)15-19-10-8-7-9-11-19/h7-13,16-17H,4-6,14-15,18H2,1-3H3
InChIKeyZOSLFFLXHFSDCG-UHFFFAOYSA-N
XLogP4.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-[[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]sulfonylmethyl]-2-methylhexanal
CID 142219552
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2-butyl-5-methoxybenzaldehyde
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3-[2-benzyl-4-(dimethylamino)phenyl]sulfonyl-2,2-dimethylpropanal
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3-butyl-6-methoxy-2-phenylnaphthalene-1-carbaldehyde
CID 142686312
4-(dimethylamino)-N-[5-(hydroxymethyl)nonan-5-yl]-2-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 54490927
anisole;butane;2,2-dimethylpropanal
CID 142135610
CID 175226407
CID 175226407
2-methylhexan-2-yl phenylmethanesulfonate
CID 139969051
1,2-dibenzyl-7-methoxynaphthalene
CID 174540478
2-ethyl-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]butanal
CID 55051892
N-(2-benzylphenyl)-2,4-dimethoxybenzenesulfonamide
CID 22204397

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-5-methoxyphenyl)sulfonylmethyl]-2-ethylhexanal?
The IUPAC name of 2-[(2-benzyl-5-methoxyphenyl)sulfonylmethyl]-2-ethylhexanal (CID 22325202) is 2-[(2-benzyl-5-methoxyphenyl)sulfonylmethyl]-2-ethylhexanal.
What is the SMILES notation for 2-[(2-benzyl-5-methoxyphenyl)sulfonylmethyl]-2-ethylhexanal?
The canonical SMILES for 2-[(2-benzyl-5-methoxyphenyl)sulfonylmethyl]-2-ethylhexanal is CCCCC(C=O)(CC)CS(=O)(=O)c1cc(OC)ccc1Cc1ccccc1.
What is the InChIKey of 2-[(2-benzyl-5-methoxyphenyl)sulfonylmethyl]-2-ethylhexanal?
The InChIKey is ZOSLFFLXHFSDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4S/c1-4-6-14-23(5-2,17-24)18-28(25,26)22-16-21(27-3)13-12-20(22)15-19-10-8-7-9-11-19/h7-13,16-17H,4-6,14-15,18H2,1-3H3.
What are the key properties of 2-[(2-benzyl-5-methoxyphenyl)sulfonylmethyl]-2-ethylhexanal?
2-[(2-benzyl-5-methoxyphenyl)sulfonylmethyl]-2-ethylhexanal has a molecular weight of 402.56 g/mol, XLogP of 4.85, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-5-methoxyphenyl)sulfonylmethyl]-2-ethylhexanal is sourced from PubChem (CID 22325202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).