3-acetyl-4-methoxybenzenesulfonyl chloride

C9H9ClO4S — CID 15579448

IUPAC3-acetyl-4-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)cc1C(C)=O
InChIInChI=1S/C9H9ClO4S/c1-6(11)8-5-7(15(10,12)13)3-4-9(8)14-2/h3-5H,1-2H3
InChIKeyPUCZRDMTYBCPFX-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.83
Rot. Bonds3

About 3-acetyl-4-methoxybenzenesulfonyl chloride

3-acetyl-4-methoxybenzenesulfonyl chloride (PubChem CID 15579448) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is 3-acetyl-4-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-acetyl-4-methoxybenzenesulfonyl chloride
PubChem CID15579448
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Name3-acetyl-4-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)cc1C(C)=O
InChIInChI=1S/C9H9ClO4S/c1-6(11)8-5-7(15(10,12)13)3-4-9(8)14-2/h3-5H,1-2H3
InChIKeyPUCZRDMTYBCPFX-UHFFFAOYSA-N
XLogP1.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-chlorosulfonyl-2-methoxybenzoate
CID 43436733
3-methoxypropyl 5-chlorosulfonyl-2-methoxybenzoate
CID 65397137
3-acetyl-4-fluorobenzenesulfonyl chloride
CID 43118906
3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate
CID 65396581
4-methoxy-3-[methyl(2,2,2-trifluoroethyl)carbamoyl]benzenesulfonyl chloride
CID 65369997
3-iodo-4-methoxybenzenesulfonyl chloride
CID 4961876
3-(hexylcarbamoyl)-4-methoxybenzenesulfonyl chloride
CID 65398804
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
N-(3-acetyl-4-methoxyphenyl)methanesulfonamide
CID 18615187
3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxybenzenesulfonyl chloride
CID 65372154
6,7-dimethoxynaphthalene-2-sulfonyl chloride
CID 14457754
5-acetyl-2-methoxybenzenesulfonyl chloride
CID 4737384

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-methoxybenzenesulfonyl chloride?
The IUPAC name of 3-acetyl-4-methoxybenzenesulfonyl chloride (CID 15579448) is 3-acetyl-4-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 3-acetyl-4-methoxybenzenesulfonyl chloride?
The canonical SMILES for 3-acetyl-4-methoxybenzenesulfonyl chloride is COc1ccc(S(=O)(=O)Cl)cc1C(C)=O.
What is the InChIKey of 3-acetyl-4-methoxybenzenesulfonyl chloride?
The InChIKey is PUCZRDMTYBCPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c1-6(11)8-5-7(15(10,12)13)3-4-9(8)14-2/h3-5H,1-2H3.
What are the key properties of 3-acetyl-4-methoxybenzenesulfonyl chloride?
3-acetyl-4-methoxybenzenesulfonyl chloride has a molecular weight of 248.69 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 15579448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).