4-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid

C12H13ClFNO5S — CID 105399858

IUPAC4-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NS(=O)(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C12H13ClFNO5S/c1-12(11(16)17)6-20-5-10(12)15-21(18,19)9-4-7(14)2-3-8(9)13/h2-4,10,15H,5-6H2,1H3,(H,16,17)
InChIKeyVEQJPKDFPPUEFQ-UHFFFAOYSA-N
MW337.76 g/mol
LogP1.25
Rot. Bonds4

About 4-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid

4-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid (PubChem CID 105399858) has the molecular formula C12H13ClFNO5S and a molecular weight of 337.76 g/mol. Its IUPAC name is 4-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid
PubChem CID105399858
Molecular FormulaC12H13ClFNO5S
Molecular Weight337.76 g/mol
Exact Mass337.02
IUPAC Name4-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NS(=O)(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C12H13ClFNO5S/c1-12(11(16)17)6-20-5-10(12)15-21(18,19)9-4-7(14)2-3-8(9)13/h2-4,10,15H,5-6H2,1H3,(H,16,17)
InChIKeyVEQJPKDFPPUEFQ-UHFFFAOYSA-N
XLogP1.25
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid (CID 105399858) is 4-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid is CC1(C(=O)O)COCC1NS(=O)(=O)c1cc(F)ccc1Cl.
What is the InChIKey of 4-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is VEQJPKDFPPUEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO5S/c1-12(11(16)17)6-20-5-10(12)15-21(18,19)9-4-7(14)2-3-8(9)13/h2-4,10,15H,5-6H2,1H3,(H,16,17).
What are the key properties of 4-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid?
4-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 337.76 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 105399858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).