3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid

C11H7ClFN3O3S — CID 80557068

IUPAC3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid
SMILESCOc1nc(Cl)nc(Sc2cc(C(=O)O)ccc2F)n1
InChIInChI=1S/C11H7ClFN3O3S/c1-19-10-14-9(12)15-11(16-10)20-7-4-5(8(17)18)2-3-6(7)13/h2-4H,1H3,(H,17,18)
InChIKeyDINHAUYWSAHUBJ-UHFFFAOYSA-N
MW315.71 g/mol
LogP2.52
Rot. Bonds4

About 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid

3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid (PubChem CID 80557068) has the molecular formula C11H7ClFN3O3S and a molecular weight of 315.71 g/mol. Its IUPAC name is 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid
PubChem CID80557068
Molecular FormulaC11H7ClFN3O3S
Molecular Weight315.71 g/mol
Exact Mass314.99
IUPAC Name3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid
SMILESCOc1nc(Cl)nc(Sc2cc(C(=O)O)ccc2F)n1
InChIInChI=1S/C11H7ClFN3O3S/c1-19-10-14-9(12)15-11(16-10)20-7-4-5(8(17)18)2-3-6(7)13/h2-4H,1H3,(H,17,18)
InChIKeyDINHAUYWSAHUBJ-UHFFFAOYSA-N
XLogP2.52
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid (CID 80557068) is 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid is COc1nc(Cl)nc(Sc2cc(C(=O)O)ccc2F)n1.
What is the InChIKey of 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid?
The InChIKey is DINHAUYWSAHUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFN3O3S/c1-19-10-14-9(12)15-11(16-10)20-7-4-5(8(17)18)2-3-6(7)13/h2-4H,1H3,(H,17,18).
What are the key properties of 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid?
3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid has a molecular weight of 315.71 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid is sourced from PubChem (CID 80557068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).