8-chlorosulfonyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid

C10H9ClO6S — CID 6455321

IUPAC8-chlorosulfonyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cl)cc2c1OCCCO2
InChIInChI=1S/C10H9ClO6S/c11-18(14,15)6-4-7(10(12)13)9-8(5-6)16-2-1-3-17-9/h4-5H,1-3H2,(H,12,13)
InChIKeyUBAVZEZYCWPROE-UHFFFAOYSA-N
MW292.70 g/mol
LogP1.47
Rot. Bonds2

About 8-chlorosulfonyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid

8-chlorosulfonyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid (PubChem CID 6455321) has the molecular formula C10H9ClO6S and a molecular weight of 292.70 g/mol. Its IUPAC name is 8-chlorosulfonyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid.

Molecular Properties

Compound Name8-chlorosulfonyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
PubChem CID6455321
Molecular FormulaC10H9ClO6S
Molecular Weight292.70 g/mol
Exact Mass291.98
IUPAC Name8-chlorosulfonyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cl)cc2c1OCCCO2
InChIInChI=1S/C10H9ClO6S/c11-18(14,15)6-4-7(10(12)13)9-8(5-6)16-2-1-3-17-9/h4-5H,1-3H2,(H,12,13)
InChIKeyUBAVZEZYCWPROE-UHFFFAOYSA-N
XLogP1.47
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.70
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chlorosulfonyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid?
The IUPAC name of 8-chlorosulfonyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid (CID 6455321) is 8-chlorosulfonyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid.
What is the SMILES notation for 8-chlorosulfonyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid?
The canonical SMILES for 8-chlorosulfonyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid is O=C(O)c1cc(S(=O)(=O)Cl)cc2c1OCCCO2.
What is the InChIKey of 8-chlorosulfonyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid?
The InChIKey is UBAVZEZYCWPROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO6S/c11-18(14,15)6-4-7(10(12)13)9-8(5-6)16-2-1-3-17-9/h4-5H,1-3H2,(H,12,13).
What are the key properties of 8-chlorosulfonyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid?
8-chlorosulfonyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid has a molecular weight of 292.70 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chlorosulfonyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid is sourced from PubChem (CID 6455321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).