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

C9H5ClO5S — CID 155233697

IUPAC3-chlorosulfonyl-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1S(=O)(=O)Cl
InChIInChI=1S/C9H5ClO5S/c10-16(13,14)8-5-3-1-2-4-6(5)15-7(8)9(11)12/h1-4H,(H,11,12)
InChIKeyIMCRFMTXKJKZNO-UHFFFAOYSA-N
MW260.65 g/mol
LogP2.06
Rot. Bonds2

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

3-chlorosulfonyl-1-benzofuran-2-carboxylic acid (PubChem CID 155233697) has the molecular formula C9H5ClO5S and a molecular weight of 260.65 g/mol. Its IUPAC name is 3-chlorosulfonyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-chlorosulfonyl-1-benzofuran-2-carboxylic acid
PubChem CID155233697
Molecular FormulaC9H5ClO5S
Molecular Weight260.65 g/mol
Exact Mass259.95
IUPAC Name3-chlorosulfonyl-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1S(=O)(=O)Cl
InChIInChI=1S/C9H5ClO5S/c10-16(13,14)8-5-3-1-2-4-6(5)15-7(8)9(11)12/h1-4H,(H,11,12)
InChIKeyIMCRFMTXKJKZNO-UHFFFAOYSA-N
XLogP2.06
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.65
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chlorosulfonyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-chlorosulfonyl-1-benzofuran-2-carboxylic acid (CID 155233697) is 3-chlorosulfonyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-chlorosulfonyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-chlorosulfonyl-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1S(=O)(=O)Cl.
What is the InChIKey of 3-chlorosulfonyl-1-benzofuran-2-carboxylic acid?
The InChIKey is IMCRFMTXKJKZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO5S/c10-16(13,14)8-5-3-1-2-4-6(5)15-7(8)9(11)12/h1-4H,(H,11,12).
What are the key properties of 3-chlorosulfonyl-1-benzofuran-2-carboxylic acid?
3-chlorosulfonyl-1-benzofuran-2-carboxylic acid has a molecular weight of 260.65 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorosulfonyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 155233697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).