3-acetyl-4-chloro-2-methoxybenzenesulfonyl chloride

C9H8Cl2O4S — CID 138535603

IUPAC3-acetyl-4-chloro-2-methoxybenzenesulfonyl chloride
SMILESCOc1c(S(=O)(=O)Cl)ccc(Cl)c1C(C)=O
InChIInChI=1S/C9H8Cl2O4S/c1-5(12)8-6(10)3-4-7(9(8)15-2)16(11,13)14/h3-4H,1-2H3
InChIKeyPRERYEDYKZRQDN-UHFFFAOYSA-N
MW283.13 g/mol
LogP2.48
Rot. Bonds3

About 3-acetyl-4-chloro-2-methoxybenzenesulfonyl chloride

3-acetyl-4-chloro-2-methoxybenzenesulfonyl chloride (PubChem CID 138535603) has the molecular formula C9H8Cl2O4S and a molecular weight of 283.13 g/mol. Its IUPAC name is 3-acetyl-4-chloro-2-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-acetyl-4-chloro-2-methoxybenzenesulfonyl chloride
PubChem CID138535603
Molecular FormulaC9H8Cl2O4S
Molecular Weight283.13 g/mol
Exact Mass281.95
IUPAC Name3-acetyl-4-chloro-2-methoxybenzenesulfonyl chloride
SMILESCOc1c(S(=O)(=O)Cl)ccc(Cl)c1C(C)=O
InChIInChI=1S/C9H8Cl2O4S/c1-5(12)8-6(10)3-4-7(9(8)15-2)16(11,13)14/h3-4H,1-2H3
InChIKeyPRERYEDYKZRQDN-UHFFFAOYSA-N
XLogP2.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.13
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-chloro-2-methoxybenzenesulfonyl chloride?
The IUPAC name of 3-acetyl-4-chloro-2-methoxybenzenesulfonyl chloride (CID 138535603) is 3-acetyl-4-chloro-2-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 3-acetyl-4-chloro-2-methoxybenzenesulfonyl chloride?
The canonical SMILES for 3-acetyl-4-chloro-2-methoxybenzenesulfonyl chloride is COc1c(S(=O)(=O)Cl)ccc(Cl)c1C(C)=O.
What is the InChIKey of 3-acetyl-4-chloro-2-methoxybenzenesulfonyl chloride?
The InChIKey is PRERYEDYKZRQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O4S/c1-5(12)8-6(10)3-4-7(9(8)15-2)16(11,13)14/h3-4H,1-2H3.
What are the key properties of 3-acetyl-4-chloro-2-methoxybenzenesulfonyl chloride?
3-acetyl-4-chloro-2-methoxybenzenesulfonyl chloride has a molecular weight of 283.13 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-chloro-2-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 138535603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).