4-(benzenesulfonyl)-2-methylhept-6-enal

C14H18O3S — CID 142673693

IUPAC4-(benzenesulfonyl)-2-methylhept-6-enal
SMILESC=CCC(CC(C)C=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O3S/c1-3-7-14(10-12(2)11-15)18(16,17)13-8-5-4-6-9-13/h3-6,8-9,11-12,14H,1,7,10H2,2H3
InChIKeyKIMNXWBNQVSVCR-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.63
Rot. Bonds7

About 4-(benzenesulfonyl)-2-methylhept-6-enal

4-(benzenesulfonyl)-2-methylhept-6-enal (PubChem CID 142673693) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2-methylhept-6-enal.

Molecular Properties

Compound Name4-(benzenesulfonyl)-2-methylhept-6-enal
PubChem CID142673693
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name4-(benzenesulfonyl)-2-methylhept-6-enal
SMILESC=CCC(CC(C)C=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O3S/c1-3-7-14(10-12(2)11-15)18(16,17)13-8-5-4-6-9-13/h3-6,8-9,11-12,14H,1,7,10H2,2H3
InChIKeyKIMNXWBNQVSVCR-UHFFFAOYSA-N
XLogP2.63
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-2-methylhept-6-enal?
The IUPAC name of 4-(benzenesulfonyl)-2-methylhept-6-enal (CID 142673693) is 4-(benzenesulfonyl)-2-methylhept-6-enal.
What is the SMILES notation for 4-(benzenesulfonyl)-2-methylhept-6-enal?
The canonical SMILES for 4-(benzenesulfonyl)-2-methylhept-6-enal is C=CCC(CC(C)C=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-2-methylhept-6-enal?
The InChIKey is KIMNXWBNQVSVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-3-7-14(10-12(2)11-15)18(16,17)13-8-5-4-6-9-13/h3-6,8-9,11-12,14H,1,7,10H2,2H3.
What are the key properties of 4-(benzenesulfonyl)-2-methylhept-6-enal?
4-(benzenesulfonyl)-2-methylhept-6-enal has a molecular weight of 266.36 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-2-methylhept-6-enal is sourced from PubChem (CID 142673693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).