benzaldehyde;2-(benzenesulfonyl)acetic acid;2-(benzenesulfonyl)ethenylbenzene

C29H26O7S2 — CID 159600522

IUPACbenzaldehyde;2-(benzenesulfonyl)acetic acid;2-(benzenesulfonyl)ethenylbenzene
SMILESO=C(O)CS(=O)(=O)c1ccccc1.O=Cc1ccccc1.O=S(=O)(C=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O2S.C8H8O4S.C7H6O/c15-17(16,14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;9-8(10)6-13(11,12)7-4-2-1-3-5-7;8-6-7-4-2-1-3-5-7/h1-12H;1-5H,6H2,(H,9,10);1-6H
InChIKeyMLKMEWNCHUDCCI-UHFFFAOYSA-N
MW550.65 g/mol
LogP5.18
Rot. Bonds7

About benzaldehyde;2-(benzenesulfonyl)acetic acid;2-(benzenesulfonyl)ethenylbenzene

benzaldehyde;2-(benzenesulfonyl)acetic acid;2-(benzenesulfonyl)ethenylbenzene (PubChem CID 159600522) has the molecular formula C29H26O7S2 and a molecular weight of 550.65 g/mol. Its IUPAC name is benzaldehyde;2-(benzenesulfonyl)acetic acid;2-(benzenesulfonyl)ethenylbenzene.

Molecular Properties

Compound Namebenzaldehyde;2-(benzenesulfonyl)acetic acid;2-(benzenesulfonyl)ethenylbenzene
PubChem CID159600522
Molecular FormulaC29H26O7S2
Molecular Weight550.65 g/mol
Exact Mass550.11
IUPAC Namebenzaldehyde;2-(benzenesulfonyl)acetic acid;2-(benzenesulfonyl)ethenylbenzene
SMILESO=C(O)CS(=O)(=O)c1ccccc1.O=Cc1ccccc1.O=S(=O)(C=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O2S.C8H8O4S.C7H6O/c15-17(16,14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;9-8(10)6-13(11,12)7-4-2-1-3-5-7;8-6-7-4-2-1-3-5-7/h1-12H;1-5H,6H2,(H,9,10);1-6H
InChIKeyMLKMEWNCHUDCCI-UHFFFAOYSA-N
XLogP5.18
TPSA122.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2-(benzenesulfonyl)ethenyl]benzene
CID 736143
2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine
CID 71345032
[(E)-2-[(E)-2-(benzenesulfonyl)ethenyl]sulfonylethenyl]benzene
CID 15531132
1-[2-(benzenesulfonyl)ethenyl]-4-fluorobenzene
CID 78131907
1-[(Z)-2-(benzenesulfonyl)ethenyl]-4-fluorobenzene
CID 71609102
methyl 4-[(E)-2-phenylethenyl]sulfonylbenzoate
CID 21252055
[4-[(E)-2-(benzenesulfonyl)ethenyl]phenyl] acetate
CID 101207507
2-(benzenesulfonyl)-N-hydroxyacetamide
CID 91245592
3-[(E)-2-(benzenesulfonyl)ethenyl]pyridine
CID 11817425
1-[2-(benzenesulfonyl)ethenyl]-3-methylbenzene
CID 175536541
4-(2-phenylethenylsulfonyl)benzonitrile
CID 70224681
[(E)-2-(benzenesulfonyl)ethenyl]benzene;(2S,3S)-2-(benzenesulfonyl)-3-phenyloxirane
CID 160559423

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;2-(benzenesulfonyl)acetic acid;2-(benzenesulfonyl)ethenylbenzene?
The IUPAC name of benzaldehyde;2-(benzenesulfonyl)acetic acid;2-(benzenesulfonyl)ethenylbenzene (CID 159600522) is benzaldehyde;2-(benzenesulfonyl)acetic acid;2-(benzenesulfonyl)ethenylbenzene.
What is the SMILES notation for benzaldehyde;2-(benzenesulfonyl)acetic acid;2-(benzenesulfonyl)ethenylbenzene?
The canonical SMILES for benzaldehyde;2-(benzenesulfonyl)acetic acid;2-(benzenesulfonyl)ethenylbenzene is O=C(O)CS(=O)(=O)c1ccccc1.O=Cc1ccccc1.O=S(=O)(C=Cc1ccccc1)c1ccccc1.
What is the InChIKey of benzaldehyde;2-(benzenesulfonyl)acetic acid;2-(benzenesulfonyl)ethenylbenzene?
The InChIKey is MLKMEWNCHUDCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2S.C8H8O4S.C7H6O/c15-17(16,14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;9-8(10)6-13(11,12)7-4-2-1-3-5-7;8-6-7-4-2-1-3-5-7/h1-12H;1-5H,6H2,(H,9,10);1-6H.
What are the key properties of benzaldehyde;2-(benzenesulfonyl)acetic acid;2-(benzenesulfonyl)ethenylbenzene?
benzaldehyde;2-(benzenesulfonyl)acetic acid;2-(benzenesulfonyl)ethenylbenzene has a molecular weight of 550.65 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;2-(benzenesulfonyl)acetic acid;2-(benzenesulfonyl)ethenylbenzene is sourced from PubChem (CID 159600522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).