5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorobenzoic acid

C9H10FNO3S — CID 125454996

IUPAC5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorobenzoic acid
SMILESCS(C)(=O)=Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C9H10FNO3S/c1-15(2,14)11-6-3-4-8(10)7(5-6)9(12)13/h3-5H,1-2H3,(H,12,13)
InChIKeyXIQZJVNVYOVQJG-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.88
Rot. Bonds2

About 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorobenzoic acid

5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorobenzoic acid (PubChem CID 125454996) has the molecular formula C9H10FNO3S and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorobenzoic acid
PubChem CID125454996
Molecular FormulaC9H10FNO3S
Molecular Weight231.25 g/mol
Exact Mass231.04
IUPAC Name5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorobenzoic acid
SMILESCS(C)(=O)=Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C9H10FNO3S/c1-15(2,14)11-6-3-4-8(10)7(5-6)9(12)13/h3-5H,1-2H3,(H,12,13)
InChIKeyXIQZJVNVYOVQJG-UHFFFAOYSA-N
XLogP1.88
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorobenzoic acid?
The IUPAC name of 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorobenzoic acid (CID 125454996) is 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorobenzoic acid is CS(C)(=O)=Nc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorobenzoic acid?
The InChIKey is XIQZJVNVYOVQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO3S/c1-15(2,14)11-6-3-4-8(10)7(5-6)9(12)13/h3-5H,1-2H3,(H,12,13).
What are the key properties of 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorobenzoic acid?
5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorobenzoic acid has a molecular weight of 231.25 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 125454996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).