fluoro 4-aminosulfanylbenzoate

C7H6FNO2S — CID 145294745

IUPACfluoro 4-aminosulfanylbenzoate
SMILESNSc1ccc(C(=O)OF)cc1
InChIInChI=1S/C7H6FNO2S/c8-11-7(10)5-1-3-6(12-9)4-2-5/h1-4H,9H2
InChIKeyMIDNXBFAJVKOQZ-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.69
Rot. Bonds2

About fluoro 4-aminosulfanylbenzoate

fluoro 4-aminosulfanylbenzoate (PubChem CID 145294745) has the molecular formula C7H6FNO2S and a molecular weight of 187.20 g/mol. Its IUPAC name is fluoro 4-aminosulfanylbenzoate.

Molecular Properties

Compound Namefluoro 4-aminosulfanylbenzoate
PubChem CID145294745
Molecular FormulaC7H6FNO2S
Molecular Weight187.20 g/mol
Exact Mass187.01
IUPAC Namefluoro 4-aminosulfanylbenzoate
SMILESNSc1ccc(C(=O)OF)cc1
InChIInChI=1S/C7H6FNO2S/c8-11-7(10)5-1-3-6(12-9)4-2-5/h1-4H,9H2
InChIKeyMIDNXBFAJVKOQZ-UHFFFAOYSA-N
XLogP1.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

fluoro 4-fluorobenzoate
CID 145480473
4-aminosulfanylbenzamide
CID 22301586
1-(4-aminosulfanylphenyl)ethanone
CID 129026728
fluoro 3,4-diaminobenzoate
CID 142205723
1-(4-aminosulfanylphenyl)ethanone;ethane
CID 142198565
(4-aminosulfanylphenyl)-phenylmethanone
CID 174353142
fluoro 4-propan-2-yloxybenzoate
CID 174701102
fluoro 4-amino-3-hydroxybenzoate
CID 144796447
fluoro 4-(diazenylmethyl)benzoate
CID 174578572
fluoro 4-prop-2-enylbenzoate
CID 20652812
S-[4-(trifluoromethoxy)phenyl]thiohydroxylamine
CID 87768766
ethyl 4-(4-hydroxyphenyl)sulfanylbenzoate
CID 91879838

Frequently Asked Questions

What is the IUPAC name of fluoro 4-aminosulfanylbenzoate?
The IUPAC name of fluoro 4-aminosulfanylbenzoate (CID 145294745) is fluoro 4-aminosulfanylbenzoate.
What is the SMILES notation for fluoro 4-aminosulfanylbenzoate?
The canonical SMILES for fluoro 4-aminosulfanylbenzoate is NSc1ccc(C(=O)OF)cc1.
What is the InChIKey of fluoro 4-aminosulfanylbenzoate?
The InChIKey is MIDNXBFAJVKOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO2S/c8-11-7(10)5-1-3-6(12-9)4-2-5/h1-4H,9H2.
What are the key properties of fluoro 4-aminosulfanylbenzoate?
fluoro 4-aminosulfanylbenzoate has a molecular weight of 187.20 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 4-aminosulfanylbenzoate is sourced from PubChem (CID 145294745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).