5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid

C10H7ClO5S — CID 53212392

IUPAC5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)Cl)cc12
InChIInChI=1S/C10H7ClO5S/c1-5-7-4-6(17(11,14)15)2-3-8(7)16-9(5)10(12)13/h2-4H,1H3,(H,12,13)
InChIKeyFSWPPOSCQOPLFV-UHFFFAOYSA-N
MW274.68 g/mol
LogP2.37
Rot. Bonds2

About 5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid

5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 53212392) has the molecular formula C10H7ClO5S and a molecular weight of 274.68 g/mol. Its IUPAC name is 5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID53212392
Molecular FormulaC10H7ClO5S
Molecular Weight274.68 g/mol
Exact Mass273.97
IUPAC Name5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)Cl)cc12
InChIInChI=1S/C10H7ClO5S/c1-5-7-4-6(17(11,14)15)2-3-8(7)16-9(5)10(12)13/h2-4H,1H3,(H,12,13)
InChIKeyFSWPPOSCQOPLFV-UHFFFAOYSA-N
XLogP2.37
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.68
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[butyl(methyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 4286540
5-[1-(4-aminophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307638
5-[2-(4-iodophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307649
3-methyl-5-[(3-nitrophenyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 175978275
5-[1-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307561
5-(2-ethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid
CID 4064905
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
5-[1-(2-methoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307582
5-[2-(4-methoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307476
5-[1-(3-acetylphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307603
5-[benzyl-(4-chlorophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylic acid
CID 127049190
(4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 5091000

Frequently Asked Questions

What is the IUPAC name of 5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid (CID 53212392) is 5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(S(=O)(=O)Cl)cc12.
What is the InChIKey of 5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is FSWPPOSCQOPLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO5S/c1-5-7-4-6(17(11,14)15)2-3-8(7)16-9(5)10(12)13/h2-4H,1H3,(H,12,13).
What are the key properties of 5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid?
5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 274.68 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 53212392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).