4-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-2-yl]butanal

C14H16O5S2 — CID 10958421

IUPAC4-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-2-yl]butanal
SMILESO=CCCCC1C=C(S(=O)(=O)c2ccccc2)CS1(=O)=O
InChIInChI=1S/C14H16O5S2/c15-9-5-4-8-13-10-14(11-20(13,16)17)21(18,19)12-6-2-1-3-7-12/h1-3,6-7,9-10,13H,4-5,8,11H2
InChIKeyQQMKTWZDZIMVDP-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.51
Rot. Bonds6

About 4-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-2-yl]butanal

4-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-2-yl]butanal (PubChem CID 10958421) has the molecular formula C14H16O5S2 and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-2-yl]butanal.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-2-yl]butanal
PubChem CID10958421
Molecular FormulaC14H16O5S2
Molecular Weight328.41 g/mol
Exact Mass328.04
IUPAC Name4-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-2-yl]butanal
SMILESO=CCCCC1C=C(S(=O)(=O)c2ccccc2)CS1(=O)=O
InChIInChI=1S/C14H16O5S2/c15-9-5-4-8-13-10-14(11-20(13,16)17)21(18,19)12-6-2-1-3-7-12/h1-3,6-7,9-10,13H,4-5,8,11H2
InChIKeyQQMKTWZDZIMVDP-UHFFFAOYSA-N
XLogP1.51
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-2-yl]butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Phenylsulfonyl)cyclohexanone
CID 357759
4-(Phenylthio)butanal
CID 10965127
1-(Benzenesulfonyl)hex-5-en-2-one
CID 12808972
3-(Phenylsulfonyl)-cyclohexan-1-one
CID 12842290
5-Phenylsulfanylpentanal
CID 13493457
(5-Oxo)pentylmethylphenyl-sulfonium trifluoromethylsulfonate
CID 129822180
4-Hexenoic acid, 2-(phenylsulfonyl)-, methyl ester, (E)-
CID 5371576
Phenylthiopentanal
CID 10921416
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
3-(Benzenesulfonyl)propanal
CID 12842277
1-(Benzenesulfonyl)hexan-2-one
CID 13816209
2-(Phenylsulfonyl)butanoic acid ethyl ester
CID 15130523

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-2-yl]butanal?
The IUPAC name of 4-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-2-yl]butanal (CID 10958421) is 4-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-2-yl]butanal.
What is the SMILES notation for 4-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-2-yl]butanal?
The canonical SMILES for 4-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-2-yl]butanal is O=CCCCC1C=C(S(=O)(=O)c2ccccc2)CS1(=O)=O.
What is the InChIKey of 4-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-2-yl]butanal?
The InChIKey is QQMKTWZDZIMVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S2/c15-9-5-4-8-13-10-14(11-20(13,16)17)21(18,19)12-6-2-1-3-7-12/h1-3,6-7,9-10,13H,4-5,8,11H2.
What are the key properties of 4-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-2-yl]butanal?
4-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-2-yl]butanal has a molecular weight of 328.41 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-2-yl]butanal is sourced from PubChem (CID 10958421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).