4-but-3-en-2-yl-3-methylsulfonylbenzoyl chloride

C12H13ClO3S — CID 19688104

IUPAC4-but-3-en-2-yl-3-methylsulfonylbenzoyl chloride
SMILESC=CC(C)c1ccc(C(=O)Cl)cc1S(C)(=O)=O
InChIInChI=1S/C12H13ClO3S/c1-4-8(2)10-6-5-9(12(13)14)7-11(10)17(3,15)16/h4-8H,1H2,2-3H3
InChIKeyVLNAKXXZIDPYEV-UHFFFAOYSA-N
MW272.75 g/mol
LogP2.76
Rot. Bonds4

About 4-but-3-en-2-yl-3-methylsulfonylbenzoyl chloride

4-but-3-en-2-yl-3-methylsulfonylbenzoyl chloride (PubChem CID 19688104) has the molecular formula C12H13ClO3S and a molecular weight of 272.75 g/mol. Its IUPAC name is 4-but-3-en-2-yl-3-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name4-but-3-en-2-yl-3-methylsulfonylbenzoyl chloride
PubChem CID19688104
Molecular FormulaC12H13ClO3S
Molecular Weight272.75 g/mol
Exact Mass272.03
IUPAC Name4-but-3-en-2-yl-3-methylsulfonylbenzoyl chloride
SMILESC=CC(C)c1ccc(C(=O)Cl)cc1S(C)(=O)=O
InChIInChI=1S/C12H13ClO3S/c1-4-8(2)10-6-5-9(12(13)14)7-11(10)17(3,15)16/h4-8H,1H2,2-3H3
InChIKeyVLNAKXXZIDPYEV-UHFFFAOYSA-N
XLogP2.76
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzoyl chloride, 2-(methylsulfonyl)-4-(trifluoromethyl)-
CID 11808291
3-(Methanesulfonyl)benzoyl chloride
CID 22137839
3,5-Bis(methylsulfonyl)benzoyl chloride
CID 2761105
4-(Methanesulfonyl)benzoyl chloride
CID 11276013
2-(Methylsulfanyl)benzoyl chloride
CID 12576798
2-Tosylbenzoyl Chloride
CID 17879032
3-Fluorosulfonyl-4-methylbenzoyl chloride
CID 302081
2-(Trifluoromethylsulfonyl)benzoyl chloride
CID 12705767
2-Methylsulfanyl-4-(trifluoromethyl)benzoyl chloride
CID 15452082
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylsulfonylbenzoyl chloride
CID 17837185
2-Ethyl-4-hexylsulfonyl-5-(trifluoromethyl)benzoyl chloride
CID 18927088
2-Methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride
CID 18927093

Frequently Asked Questions

What is the IUPAC name of 4-but-3-en-2-yl-3-methylsulfonylbenzoyl chloride?
The IUPAC name of 4-but-3-en-2-yl-3-methylsulfonylbenzoyl chloride (CID 19688104) is 4-but-3-en-2-yl-3-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 4-but-3-en-2-yl-3-methylsulfonylbenzoyl chloride?
The canonical SMILES for 4-but-3-en-2-yl-3-methylsulfonylbenzoyl chloride is C=CC(C)c1ccc(C(=O)Cl)cc1S(C)(=O)=O.
What is the InChIKey of 4-but-3-en-2-yl-3-methylsulfonylbenzoyl chloride?
The InChIKey is VLNAKXXZIDPYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3S/c1-4-8(2)10-6-5-9(12(13)14)7-11(10)17(3,15)16/h4-8H,1H2,2-3H3.
What are the key properties of 4-but-3-en-2-yl-3-methylsulfonylbenzoyl chloride?
4-but-3-en-2-yl-3-methylsulfonylbenzoyl chloride has a molecular weight of 272.75 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-en-2-yl-3-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 19688104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).