4-(difluoromethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C10H9F2NO5S — CID 43200293

IUPAC4-(difluoromethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)C(F)F)c2ccccc2O1
InChIInChI=1S/C10H9F2NO5S/c11-10(12)19(16,17)13-5-8(9(14)15)18-7-4-2-1-3-6(7)13/h1-4,8,10H,5H2,(H,14,15)
InChIKeyOGQQLBWUZISDQL-UHFFFAOYSA-N
MW293.25 g/mol
LogP0.89
Rot. Bonds3

About 4-(difluoromethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(difluoromethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 43200293) has the molecular formula C10H9F2NO5S and a molecular weight of 293.25 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID43200293
Molecular FormulaC10H9F2NO5S
Molecular Weight293.25 g/mol
Exact Mass293.02
IUPAC Name4-(difluoromethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)C(F)F)c2ccccc2O1
InChIInChI=1S/C10H9F2NO5S/c11-10(12)19(16,17)13-5-8(9(14)15)18-7-4-2-1-3-6(7)13/h1-4,8,10H,5H2,(H,14,15)
InChIKeyOGQQLBWUZISDQL-UHFFFAOYSA-N
XLogP0.89
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(difluoromethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 43200293) is 4-(difluoromethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(difluoromethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is O=C(O)C1CN(S(=O)(=O)C(F)F)c2ccccc2O1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is OGQQLBWUZISDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO5S/c11-10(12)19(16,17)13-5-8(9(14)15)18-7-4-2-1-3-6(7)13/h1-4,8,10H,5H2,(H,14,15).
What are the key properties of 4-(difluoromethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(difluoromethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 293.25 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 43200293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).