3-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]propanal

C14H18O5S — CID 132537625

IUPAC3-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]propanal
SMILESO=CCCC1(CCS(=O)(=O)c2ccccc2)OCCO1
InChIInChI=1S/C14H18O5S/c15-9-4-7-14(18-10-11-19-14)8-12-20(16,17)13-5-2-1-3-6-13/h1-3,5-6,9H,4,7-8,10-12H2
InChIKeyCXMRZRABTUEWKE-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.57
Rot. Bonds7

About 3-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]propanal

3-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]propanal (PubChem CID 132537625) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]propanal.

Molecular Properties

Compound Name3-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]propanal
PubChem CID132537625
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name3-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]propanal
SMILESO=CCCC1(CCS(=O)(=O)c2ccccc2)OCCO1
InChIInChI=1S/C14H18O5S/c15-9-4-7-14(18-10-11-19-14)8-12-20(16,17)13-5-2-1-3-6-13/h1-3,5-6,9H,4,7-8,10-12H2
InChIKeyCXMRZRABTUEWKE-UHFFFAOYSA-N
XLogP1.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
4-[4-(Benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-2-yl]butanal
CID 10958421
1,3-Dioxolane, 2-[2-(phenylsulfonyl)ethyl]-
CID 11096791
3-(Benzenesulfonyl)oxolan-2-one
CID 12513791
(5S)-3-(benzenesulfonyl)-5-methyloxolan-2-one
CID 11064511
[(3R)-5-(benzenesulfonyl)-6-oxooxan-3-yl] ethyl carbonate
CID 11313432
(4R)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11832967
1,3-Dioxolane, 2-methyl-2-[2-(phenylsulfonyl)ethyl]-
CID 12222743
8-(Benzenesulfonyl)-1,4-dioxaspiro[4.5]dec-7-ene
CID 13213581
4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butanal
CID 14616955
(4R)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane
CID 102189636
Lithium 2-[2-(benzenesulfonyl)ethyl]-2-methyl-1,3-dioxolane
CID 134874876

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]propanal?
The IUPAC name of 3-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]propanal (CID 132537625) is 3-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]propanal.
What is the SMILES notation for 3-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]propanal?
The canonical SMILES for 3-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]propanal is O=CCCC1(CCS(=O)(=O)c2ccccc2)OCCO1.
What is the InChIKey of 3-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]propanal?
The InChIKey is CXMRZRABTUEWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c15-9-4-7-14(18-10-11-19-14)8-12-20(16,17)13-5-2-1-3-6-13/h1-3,5-6,9H,4,7-8,10-12H2.
What are the key properties of 3-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]propanal?
3-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]propanal has a molecular weight of 298.36 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]propanal is sourced from PubChem (CID 132537625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).