methyl 4-chloro-3-chlorosulfonylbenzoate

C8H6Cl2O4S — CID 18071846

IUPACmethyl 4-chloro-3-chlorosulfonylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H6Cl2O4S/c1-14-8(11)5-2-3-6(9)7(4-5)15(10,12)13/h2-4H,1H3
InChIKeySXAYTEZGGGOESJ-UHFFFAOYSA-N
MW269.11 g/mol
LogP2.05
Rot. Bonds2

About methyl 4-chloro-3-chlorosulfonylbenzoate

methyl 4-chloro-3-chlorosulfonylbenzoate (PubChem CID 18071846) has the molecular formula C8H6Cl2O4S and a molecular weight of 269.11 g/mol. Its IUPAC name is methyl 4-chloro-3-chlorosulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-chlorosulfonylbenzoate
PubChem CID18071846
Molecular FormulaC8H6Cl2O4S
Molecular Weight269.11 g/mol
Exact Mass267.94
IUPAC Namemethyl 4-chloro-3-chlorosulfonylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H6Cl2O4S/c1-14-8(11)5-2-3-6(9)7(4-5)15(10,12)13/h2-4H,1H3
InChIKeySXAYTEZGGGOESJ-UHFFFAOYSA-N
XLogP2.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.11
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-chloro-5-(4-methoxybenzoyl)benzenesulfonyl chloride
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4-methylpentan-2-yl 4-chloro-3-chlorosulfonylbenzoate
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methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
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methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
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methyl 4-chloro-3-(cyclopentylsulfamoyl)benzoate
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methyl 4-chloro-3-hydroxybenzoate
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2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate
CID 106450840
2-chloro-5-(2-chloroacetyl)benzenesulfonyl chloride
CID 88831964
(4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 9192150
methyl 3-(1-aminobutan-2-ylsulfamoyl)-4-chlorobenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-chlorosulfonylbenzoate?
The IUPAC name of methyl 4-chloro-3-chlorosulfonylbenzoate (CID 18071846) is methyl 4-chloro-3-chlorosulfonylbenzoate.
What is the SMILES notation for methyl 4-chloro-3-chlorosulfonylbenzoate?
The canonical SMILES for methyl 4-chloro-3-chlorosulfonylbenzoate is COC(=O)c1ccc(Cl)c(S(=O)(=O)Cl)c1.
What is the InChIKey of methyl 4-chloro-3-chlorosulfonylbenzoate?
The InChIKey is SXAYTEZGGGOESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O4S/c1-14-8(11)5-2-3-6(9)7(4-5)15(10,12)13/h2-4H,1H3.
What are the key properties of methyl 4-chloro-3-chlorosulfonylbenzoate?
methyl 4-chloro-3-chlorosulfonylbenzoate has a molecular weight of 269.11 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-chlorosulfonylbenzoate is sourced from PubChem (CID 18071846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).