acetyl 6-chloro-3-chlorosulfonyl-2-methoxybenzoate

C10H8Cl2O6S — CID 146618723

IUPACacetyl 6-chloro-3-chlorosulfonyl-2-methoxybenzoate
SMILESCOc1c(S(=O)(=O)Cl)ccc(Cl)c1C(=O)OC(C)=O
InChIInChI=1S/C10H8Cl2O6S/c1-5(13)18-10(14)8-6(11)3-4-7(9(8)17-2)19(12,15)16/h3-4H,1-2H3
InChIKeyTVFRRJJKPJOCLL-UHFFFAOYSA-N
MW327.14 g/mol
LogP1.98
Rot. Bonds3

About acetyl 6-chloro-3-chlorosulfonyl-2-methoxybenzoate

acetyl 6-chloro-3-chlorosulfonyl-2-methoxybenzoate (PubChem CID 146618723) has the molecular formula C10H8Cl2O6S and a molecular weight of 327.14 g/mol. Its IUPAC name is acetyl 6-chloro-3-chlorosulfonyl-2-methoxybenzoate.

Molecular Properties

Compound Nameacetyl 6-chloro-3-chlorosulfonyl-2-methoxybenzoate
PubChem CID146618723
Molecular FormulaC10H8Cl2O6S
Molecular Weight327.14 g/mol
Exact Mass325.94
IUPAC Nameacetyl 6-chloro-3-chlorosulfonyl-2-methoxybenzoate
SMILESCOc1c(S(=O)(=O)Cl)ccc(Cl)c1C(=O)OC(C)=O
InChIInChI=1S/C10H8Cl2O6S/c1-5(13)18-10(14)8-6(11)3-4-7(9(8)17-2)19(12,15)16/h3-4H,1-2H3
InChIKeyTVFRRJJKPJOCLL-UHFFFAOYSA-N
XLogP1.98
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.14
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl 6-chloro-3-chlorosulfonyl-2-methoxybenzoate?
The IUPAC name of acetyl 6-chloro-3-chlorosulfonyl-2-methoxybenzoate (CID 146618723) is acetyl 6-chloro-3-chlorosulfonyl-2-methoxybenzoate.
What is the SMILES notation for acetyl 6-chloro-3-chlorosulfonyl-2-methoxybenzoate?
The canonical SMILES for acetyl 6-chloro-3-chlorosulfonyl-2-methoxybenzoate is COc1c(S(=O)(=O)Cl)ccc(Cl)c1C(=O)OC(C)=O.
What is the InChIKey of acetyl 6-chloro-3-chlorosulfonyl-2-methoxybenzoate?
The InChIKey is TVFRRJJKPJOCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O6S/c1-5(13)18-10(14)8-6(11)3-4-7(9(8)17-2)19(12,15)16/h3-4H,1-2H3.
What are the key properties of acetyl 6-chloro-3-chlorosulfonyl-2-methoxybenzoate?
acetyl 6-chloro-3-chlorosulfonyl-2-methoxybenzoate has a molecular weight of 327.14 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 6-chloro-3-chlorosulfonyl-2-methoxybenzoate is sourced from PubChem (CID 146618723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).