2-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

C9H7ClO6S — CID 154324856

IUPAC2-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESO=C(O)c1cccc2c1OCC(S(=O)(=O)Cl)O2
InChIInChI=1S/C9H7ClO6S/c10-17(13,14)7-4-15-8-5(9(11)12)2-1-3-6(8)16-7/h1-3,7H,4H2,(H,11,12)
InChIKeyHHUFQIXCVKJSHC-UHFFFAOYSA-N
MW278.67 g/mol
LogP1.05
Rot. Bonds2

About 2-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

2-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (PubChem CID 154324856) has the molecular formula C9H7ClO6S and a molecular weight of 278.67 g/mol. Its IUPAC name is 2-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name2-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
PubChem CID154324856
Molecular FormulaC9H7ClO6S
Molecular Weight278.67 g/mol
Exact Mass277.97
IUPAC Name2-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESO=C(O)c1cccc2c1OCC(S(=O)(=O)Cl)O2
InChIInChI=1S/C9H7ClO6S/c10-17(13,14)7-4-15-8-5(9(11)12)2-1-3-6(8)16-7/h1-3,7H,4H2,(H,11,12)
InChIKeyHHUFQIXCVKJSHC-UHFFFAOYSA-N
XLogP1.05
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.67
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The IUPAC name of 2-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (CID 154324856) is 2-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 2-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The canonical SMILES for 2-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is O=C(O)c1cccc2c1OCC(S(=O)(=O)Cl)O2.
What is the InChIKey of 2-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The InChIKey is HHUFQIXCVKJSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO6S/c10-17(13,14)7-4-15-8-5(9(11)12)2-1-3-6(8)16-7/h1-3,7H,4H2,(H,11,12).
What are the key properties of 2-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
2-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid has a molecular weight of 278.67 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 154324856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).