4-[(3-fluoro-4-methylphenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid

C13H16FNO5S — CID 66250287

IUPAC4-[(3-fluoro-4-methylphenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NC2COCC2(C)C(=O)O)cc1F
InChIInChI=1S/C13H16FNO5S/c1-8-3-4-9(5-10(8)14)21(18,19)15-11-6-20-7-13(11,2)12(16)17/h3-5,11,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyBAERHQBVNJQEJL-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.90
Rot. Bonds4

About 4-[(3-fluoro-4-methylphenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid

4-[(3-fluoro-4-methylphenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid (PubChem CID 66250287) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methylphenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-fluoro-4-methylphenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid
PubChem CID66250287
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name4-[(3-fluoro-4-methylphenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NC2COCC2(C)C(=O)O)cc1F
InChIInChI=1S/C13H16FNO5S/c1-8-3-4-9(5-10(8)14)21(18,19)15-11-6-20-7-13(11,2)12(16)17/h3-5,11,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyBAERHQBVNJQEJL-UHFFFAOYSA-N
XLogP0.90
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-methylphenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-fluoro-4-methylphenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid (CID 66250287) is 4-[(3-fluoro-4-methylphenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-fluoro-4-methylphenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-fluoro-4-methylphenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid is Cc1ccc(S(=O)(=O)NC2COCC2(C)C(=O)O)cc1F.
What is the InChIKey of 4-[(3-fluoro-4-methylphenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is BAERHQBVNJQEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-8-3-4-9(5-10(8)14)21(18,19)15-11-6-20-7-13(11,2)12(16)17/h3-5,11,15H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 4-[(3-fluoro-4-methylphenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid?
4-[(3-fluoro-4-methylphenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-methylphenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 66250287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).