3-(benzenesulfonyl)-2-(1-methylcyclohexa-2,4-dien-1-yl)propanal

C16H18O3S — CID 151141773

IUPAC3-(benzenesulfonyl)-2-(1-methylcyclohexa-2,4-dien-1-yl)propanal
SMILESCC1(C(C=O)CS(=O)(=O)c2ccccc2)C=CC=CC1
InChIInChI=1S/C16H18O3S/c1-16(10-6-3-7-11-16)14(12-17)13-20(18,19)15-8-4-2-5-9-15/h2-10,12,14H,11,13H2,1H3
InChIKeyMWIXEAKKPNDGCD-UHFFFAOYSA-N
MW290.38 g/mol
LogP2.80
Rot. Bonds5

About 3-(benzenesulfonyl)-2-(1-methylcyclohexa-2,4-dien-1-yl)propanal

3-(benzenesulfonyl)-2-(1-methylcyclohexa-2,4-dien-1-yl)propanal (PubChem CID 151141773) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2-(1-methylcyclohexa-2,4-dien-1-yl)propanal.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2-(1-methylcyclohexa-2,4-dien-1-yl)propanal
PubChem CID151141773
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name3-(benzenesulfonyl)-2-(1-methylcyclohexa-2,4-dien-1-yl)propanal
SMILESCC1(C(C=O)CS(=O)(=O)c2ccccc2)C=CC=CC1
InChIInChI=1S/C16H18O3S/c1-16(10-6-3-7-11-16)14(12-17)13-20(18,19)15-8-4-2-5-9-15/h2-10,12,14H,11,13H2,1H3
InChIKeyMWIXEAKKPNDGCD-UHFFFAOYSA-N
XLogP2.80
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2-(1-methylcyclohexa-2,4-dien-1-yl)propanal?
The IUPAC name of 3-(benzenesulfonyl)-2-(1-methylcyclohexa-2,4-dien-1-yl)propanal (CID 151141773) is 3-(benzenesulfonyl)-2-(1-methylcyclohexa-2,4-dien-1-yl)propanal.
What is the SMILES notation for 3-(benzenesulfonyl)-2-(1-methylcyclohexa-2,4-dien-1-yl)propanal?
The canonical SMILES for 3-(benzenesulfonyl)-2-(1-methylcyclohexa-2,4-dien-1-yl)propanal is CC1(C(C=O)CS(=O)(=O)c2ccccc2)C=CC=CC1.
What is the InChIKey of 3-(benzenesulfonyl)-2-(1-methylcyclohexa-2,4-dien-1-yl)propanal?
The InChIKey is MWIXEAKKPNDGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-16(10-6-3-7-11-16)14(12-17)13-20(18,19)15-8-4-2-5-9-15/h2-10,12,14H,11,13H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-2-(1-methylcyclohexa-2,4-dien-1-yl)propanal?
3-(benzenesulfonyl)-2-(1-methylcyclohexa-2,4-dien-1-yl)propanal has a molecular weight of 290.38 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2-(1-methylcyclohexa-2,4-dien-1-yl)propanal is sourced from PubChem (CID 151141773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).