5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-sulfonic acid

C11H7ClF3NO3S2 — CID 3813327

IUPAC5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1
InChIInChI=1S/C11H7ClF3NO3S2/c12-8-3-6(11(13,14)15)5-16-9(8)4-7-1-2-10(20-7)21(17,18)19/h1-3,5H,4H2,(H,17,18,19)
InChIKeyVPGBPEJMPSLGOO-UHFFFAOYSA-N
MW357.76 g/mol
LogP3.65
Rot. Bonds3

About 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-sulfonic acid

5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-sulfonic acid (PubChem CID 3813327) has the molecular formula C11H7ClF3NO3S2 and a molecular weight of 357.76 g/mol. Its IUPAC name is 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-sulfonic acid.

Molecular Properties

Compound Name5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-sulfonic acid
PubChem CID3813327
Molecular FormulaC11H7ClF3NO3S2
Molecular Weight357.76 g/mol
Exact Mass356.95
IUPAC Name5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1
InChIInChI=1S/C11H7ClF3NO3S2/c12-8-3-6(11(13,14)15)5-16-9(8)4-7-1-2-10(20-7)21(17,18)19/h1-3,5H,4H2,(H,17,18,19)
InChIKeyVPGBPEJMPSLGOO-UHFFFAOYSA-N
XLogP3.65
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-sulfonic acid?
The IUPAC name of 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-sulfonic acid (CID 3813327) is 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-sulfonic acid.
What is the SMILES notation for 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-sulfonic acid?
The canonical SMILES for 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-sulfonic acid is O=S(=O)(O)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1.
What is the InChIKey of 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-sulfonic acid?
The InChIKey is VPGBPEJMPSLGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3NO3S2/c12-8-3-6(11(13,14)15)5-16-9(8)4-7-1-2-10(20-7)21(17,18)19/h1-3,5H,4H2,(H,17,18,19).
What are the key properties of 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-sulfonic acid?
5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-sulfonic acid has a molecular weight of 357.76 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-sulfonic acid is sourced from PubChem (CID 3813327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).