(E)-4-(4-chlorophenyl)sulfonyl-2-methylbut-2-enal

C11H11ClO3S — CID 18635980

IUPAC(E)-4-(4-chlorophenyl)sulfonyl-2-methylbut-2-enal
SMILESC/C(C=O)=C\CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO3S/c1-9(8-13)6-7-16(14,15)11-4-2-10(12)3-5-11/h2-6,8H,7H2,1H3/b9-6+
InChIKeyJKVNAKQAQAPWCP-RMKNXTFCSA-N
MW258.73 g/mol
LogP2.26
Rot. Bonds4

About (E)-4-(4-chlorophenyl)sulfonyl-2-methylbut-2-enal

(E)-4-(4-chlorophenyl)sulfonyl-2-methylbut-2-enal (PubChem CID 18635980) has the molecular formula C11H11ClO3S and a molecular weight of 258.73 g/mol. Its IUPAC name is (E)-4-(4-chlorophenyl)sulfonyl-2-methylbut-2-enal.

Molecular Properties

Compound Name(E)-4-(4-chlorophenyl)sulfonyl-2-methylbut-2-enal
PubChem CID18635980
Molecular FormulaC11H11ClO3S
Molecular Weight258.73 g/mol
Exact Mass258.01
IUPAC Name(E)-4-(4-chlorophenyl)sulfonyl-2-methylbut-2-enal
SMILESC/C(C=O)=C\CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO3S/c1-9(8-13)6-7-16(14,15)11-4-2-10(12)3-5-11/h2-6,8H,7H2,1H3/b9-6+
InChIKeyJKVNAKQAQAPWCP-RMKNXTFCSA-N
XLogP2.26
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(2R)-1-(4-chlorophenyl)sulfonylpropan-2-ol
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1-chloro-4-[4-(4-chlorophenyl)sulfonylbutylsulfonyl]benzene
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(E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid
CID 10399384
1-(4-chlorophenyl)sulfonyl-3-methylbutan-2-ol
CID 106584897
N-(4-chlorophenyl)sulfonylacetamide
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calcium 2-(4-chlorophenyl)sulfonylacetate
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CID 146317717

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chlorophenyl)sulfonyl-2-methylbut-2-enal?
The IUPAC name of (E)-4-(4-chlorophenyl)sulfonyl-2-methylbut-2-enal (CID 18635980) is (E)-4-(4-chlorophenyl)sulfonyl-2-methylbut-2-enal.
What is the SMILES notation for (E)-4-(4-chlorophenyl)sulfonyl-2-methylbut-2-enal?
The canonical SMILES for (E)-4-(4-chlorophenyl)sulfonyl-2-methylbut-2-enal is C/C(C=O)=C\CS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-4-(4-chlorophenyl)sulfonyl-2-methylbut-2-enal?
The InChIKey is JKVNAKQAQAPWCP-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H11ClO3S/c1-9(8-13)6-7-16(14,15)11-4-2-10(12)3-5-11/h2-6,8H,7H2,1H3/b9-6+.
What are the key properties of (E)-4-(4-chlorophenyl)sulfonyl-2-methylbut-2-enal?
(E)-4-(4-chlorophenyl)sulfonyl-2-methylbut-2-enal has a molecular weight of 258.73 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chlorophenyl)sulfonyl-2-methylbut-2-enal is sourced from PubChem (CID 18635980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).