1-(2-propylsulfonylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid

C11H14F3NO4S — CID 106726396

IUPAC1-(2-propylsulfonylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESCCCS(=O)(=O)CCn1cc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C11H14F3NO4S/c1-2-4-20(18,19)5-3-15-6-8(10(16)17)9(7-15)11(12,13)14/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyMSMKWGVMQCDQCT-UHFFFAOYSA-N
MW313.30 g/mol
LogP2.03
Rot. Bonds6

About 1-(2-propylsulfonylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid

1-(2-propylsulfonylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid (PubChem CID 106726396) has the molecular formula C11H14F3NO4S and a molecular weight of 313.30 g/mol. Its IUPAC name is 1-(2-propylsulfonylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-propylsulfonylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
PubChem CID106726396
Molecular FormulaC11H14F3NO4S
Molecular Weight313.30 g/mol
Exact Mass313.06
IUPAC Name1-(2-propylsulfonylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESCCCS(=O)(=O)CCn1cc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C11H14F3NO4S/c1-2-4-20(18,19)5-3-15-6-8(10(16)17)9(7-15)11(12,13)14/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyMSMKWGVMQCDQCT-UHFFFAOYSA-N
XLogP2.03
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-propylsulfonylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2-propylsulfonylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid (CID 106726396) is 1-(2-propylsulfonylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2-propylsulfonylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2-propylsulfonylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid is CCCS(=O)(=O)CCn1cc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 1-(2-propylsulfonylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The InChIKey is MSMKWGVMQCDQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO4S/c1-2-4-20(18,19)5-3-15-6-8(10(16)17)9(7-15)11(12,13)14/h6-7H,2-5H2,1H3,(H,16,17).
What are the key properties of 1-(2-propylsulfonylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
1-(2-propylsulfonylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid has a molecular weight of 313.30 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propylsulfonylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 106726396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).