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

C9H7ClO6S — CID 6455316

IUPAC7-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cl)cc2c1OCCO2
InChIInChI=1S/C9H7ClO6S/c10-17(13,14)5-3-6(9(11)12)8-7(4-5)15-1-2-16-8/h3-4H,1-2H2,(H,11,12)
InChIKeyNCSFGFOXYGSSSH-UHFFFAOYSA-N
MW278.67 g/mol
LogP1.08
Rot. Bonds2

About 7-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

7-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (PubChem CID 6455316) has the molecular formula C9H7ClO6S and a molecular weight of 278.67 g/mol. Its IUPAC name is 7-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name7-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
PubChem CID6455316
Molecular FormulaC9H7ClO6S
Molecular Weight278.67 g/mol
Exact Mass277.97
IUPAC Name7-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cl)cc2c1OCCO2
InChIInChI=1S/C9H7ClO6S/c10-17(13,14)5-3-6(9(11)12)8-7(4-5)15-1-2-16-8/h3-4H,1-2H2,(H,11,12)
InChIKeyNCSFGFOXYGSSSH-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The IUPAC name of 7-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (CID 6455316) is 7-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 7-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The canonical SMILES for 7-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is O=C(O)c1cc(S(=O)(=O)Cl)cc2c1OCCO2.
What is the InChIKey of 7-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The InChIKey is NCSFGFOXYGSSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO6S/c10-17(13,14)5-3-6(9(11)12)8-7(4-5)15-1-2-16-8/h3-4H,1-2H2,(H,11,12).
What are the key properties of 7-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
7-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid has a molecular weight of 278.67 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 6455316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).