5-(benzenesulfonyl)pentanal

C11H14O3S — CID 14120174

IUPAC5-(benzenesulfonyl)pentanal
SMILESO=CCCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O3S/c12-9-5-2-6-10-15(13,14)11-7-3-1-4-8-11/h1,3-4,7-9H,2,5-6,10H2
InChIKeyNVVMSIKGWZXUDU-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.83
Rot. Bonds6

About 5-(benzenesulfonyl)pentanal

5-(benzenesulfonyl)pentanal (PubChem CID 14120174) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 5-(benzenesulfonyl)pentanal.

Molecular Properties

Compound Name5-(benzenesulfonyl)pentanal
PubChem CID14120174
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name5-(benzenesulfonyl)pentanal
SMILESO=CCCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O3S/c12-9-5-2-6-10-15(13,14)11-7-3-1-4-8-11/h1,3-4,7-9H,2,5-6,10H2
InChIKeyNVVMSIKGWZXUDU-UHFFFAOYSA-N
XLogP1.83
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromobutylsulfonylbenzene
CID 11482789
6-(benzenesulfonyl)hexane-1-sulfonic acid
CID 123592456
7-(benzenesulfonyl)heptanoic acid
CID 70396928
3-[4-(benzenesulfonylmethyl)phenyl]propanal
CID 159741196
[(9S)-9-methyltridecyl]sulfonylbenzene
CID 11110546
2-fluoroethylsulfonylbenzene
CID 66796542
[(E)-5-chloropent-3-enyl]sulfonylbenzene
CID 101481527
1-[3-(benzenesulfonyl)propyl]-1-chlorourea
CID 141088968
2-[3-(benzenesulfonyl)propyl]guanidine
CID 51131551
[(4S)-4-methyloctadecyl]sulfonylbenzene
CID 10645166
5-(benzenesulfonyl)-2-(chloromethyl)pent-2-enoic acid
CID 70189811
1-hexylsulfonyl-4-phenylbenzene
CID 69120078

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)pentanal?
The IUPAC name of 5-(benzenesulfonyl)pentanal (CID 14120174) is 5-(benzenesulfonyl)pentanal.
What is the SMILES notation for 5-(benzenesulfonyl)pentanal?
The canonical SMILES for 5-(benzenesulfonyl)pentanal is O=CCCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)pentanal?
The InChIKey is NVVMSIKGWZXUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c12-9-5-2-6-10-15(13,14)11-7-3-1-4-8-11/h1,3-4,7-9H,2,5-6,10H2.
What are the key properties of 5-(benzenesulfonyl)pentanal?
5-(benzenesulfonyl)pentanal has a molecular weight of 226.30 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)pentanal is sourced from PubChem (CID 14120174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).