6-methylsulfonyl-3H-2-benzofuran-1-one;3-oxo-1H-2-benzofuran-5-sulfonyl chloride

C17H13ClO8S2 — CID 138472758

IUPAC6-methylsulfonyl-3H-2-benzofuran-1-one;3-oxo-1H-2-benzofuran-5-sulfonyl chloride
SMILESCS(=O)(=O)c1ccc2c(c1)C(=O)OC2.O=C1OCc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C9H8O4S.C8H5ClO4S/c1-14(11,12)7-3-2-6-5-13-9(10)8(6)4-7;9-14(11,12)6-2-1-5-4-13-8(10)7(5)3-6/h2-4H,5H2,1H3;1-3H,4H2
InChIKeyOAPZFLLVHOZQLI-UHFFFAOYSA-N
MW444.87 g/mol
LogP2.05
Rot. Bonds2

About 6-methylsulfonyl-3H-2-benzofuran-1-one;3-oxo-1H-2-benzofuran-5-sulfonyl chloride

6-methylsulfonyl-3H-2-benzofuran-1-one;3-oxo-1H-2-benzofuran-5-sulfonyl chloride (PubChem CID 138472758) has the molecular formula C17H13ClO8S2 and a molecular weight of 444.87 g/mol. Its IUPAC name is 6-methylsulfonyl-3H-2-benzofuran-1-one;3-oxo-1H-2-benzofuran-5-sulfonyl chloride.

Molecular Properties

Compound Name6-methylsulfonyl-3H-2-benzofuran-1-one;3-oxo-1H-2-benzofuran-5-sulfonyl chloride
PubChem CID138472758
Molecular FormulaC17H13ClO8S2
Molecular Weight444.87 g/mol
Exact Mass443.97
IUPAC Name6-methylsulfonyl-3H-2-benzofuran-1-one;3-oxo-1H-2-benzofuran-5-sulfonyl chloride
SMILESCS(=O)(=O)c1ccc2c(c1)C(=O)OC2.O=C1OCc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C9H8O4S.C8H5ClO4S/c1-14(11,12)7-3-2-6-5-13-9(10)8(6)4-7;9-14(11,12)6-2-1-5-4-13-8(10)7(5)3-6/h2-4H,5H2,1H3;1-3H,4H2
InChIKeyOAPZFLLVHOZQLI-UHFFFAOYSA-N
XLogP2.05
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-3H-2-benzofuran-1-one;3-oxo-1H-2-benzofuran-5-sulfonyl chloride?
The IUPAC name of 6-methylsulfonyl-3H-2-benzofuran-1-one;3-oxo-1H-2-benzofuran-5-sulfonyl chloride (CID 138472758) is 6-methylsulfonyl-3H-2-benzofuran-1-one;3-oxo-1H-2-benzofuran-5-sulfonyl chloride.
What is the SMILES notation for 6-methylsulfonyl-3H-2-benzofuran-1-one;3-oxo-1H-2-benzofuran-5-sulfonyl chloride?
The canonical SMILES for 6-methylsulfonyl-3H-2-benzofuran-1-one;3-oxo-1H-2-benzofuran-5-sulfonyl chloride is CS(=O)(=O)c1ccc2c(c1)C(=O)OC2.O=C1OCc2ccc(S(=O)(=O)Cl)cc21.
What is the InChIKey of 6-methylsulfonyl-3H-2-benzofuran-1-one;3-oxo-1H-2-benzofuran-5-sulfonyl chloride?
The InChIKey is OAPZFLLVHOZQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4S.C8H5ClO4S/c1-14(11,12)7-3-2-6-5-13-9(10)8(6)4-7;9-14(11,12)6-2-1-5-4-13-8(10)7(5)3-6/h2-4H,5H2,1H3;1-3H,4H2.
What are the key properties of 6-methylsulfonyl-3H-2-benzofuran-1-one;3-oxo-1H-2-benzofuran-5-sulfonyl chloride?
6-methylsulfonyl-3H-2-benzofuran-1-one;3-oxo-1H-2-benzofuran-5-sulfonyl chloride has a molecular weight of 444.87 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-3H-2-benzofuran-1-one;3-oxo-1H-2-benzofuran-5-sulfonyl chloride is sourced from PubChem (CID 138472758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).