(2-amino-4-fluorophenyl)methanesulfinic acid

C7H8FNO2S — CID 174464385

IUPAC(2-amino-4-fluorophenyl)methanesulfinic acid
SMILESNc1cc(F)ccc1CS(=O)O
InChIInChI=1S/C7H8FNO2S/c8-6-2-1-5(4-12(10)11)7(9)3-6/h1-3H,4,9H2,(H,10,11)
InChIKeyRLZHIERIAVPUTE-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.13
Rot. Bonds2

About (2-amino-4-fluorophenyl)methanesulfinic acid

(2-amino-4-fluorophenyl)methanesulfinic acid (PubChem CID 174464385) has the molecular formula C7H8FNO2S and a molecular weight of 189.21 g/mol. Its IUPAC name is (2-amino-4-fluorophenyl)methanesulfinic acid.

Molecular Properties

Compound Name(2-amino-4-fluorophenyl)methanesulfinic acid
PubChem CID174464385
Molecular FormulaC7H8FNO2S
Molecular Weight189.21 g/mol
Exact Mass189.03
IUPAC Name(2-amino-4-fluorophenyl)methanesulfinic acid
SMILESNc1cc(F)ccc1CS(=O)O
InChIInChI=1S/C7H8FNO2S/c8-6-2-1-5(4-12(10)11)7(9)3-6/h1-3H,4,9H2,(H,10,11)
InChIKeyRLZHIERIAVPUTE-UHFFFAOYSA-N
XLogP1.13
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,4-diaminophenyl)methanesulfinic acid
CID 174958069
2-[(2,5-dichlorophenyl)sulfinylmethyl]-5-fluoroaniline
CID 64769008
2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline
CID 64770378
CID 6330703
CID 6330703
5-fluoro-2-(fluoromethyl)aniline
CID 91883417
1-(2-amino-4-fluorophenyl)-3-chloropropan-2-one
CID 130837810
methyl 2-(2-amino-4-fluorophenyl)acetate
CID 54072159
1-(2-amino-4-fluorophenyl)-4-chlorobutan-2-one
CID 70088717
(2-fluoro-4-methylphenyl)methanesulfinic acid
CID 58298361
5-fluoro-2-(2-methylpropyl)aniline
CID 105433538
2-[(2-bromo-4-fluorophenyl)methylsulfinyl]-3-chloroaniline
CID 81185478
2-[(2-amino-4-fluorophenyl)methylsulfanyl]ethanol
CID 64770405

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-fluorophenyl)methanesulfinic acid?
The IUPAC name of (2-amino-4-fluorophenyl)methanesulfinic acid (CID 174464385) is (2-amino-4-fluorophenyl)methanesulfinic acid.
What is the SMILES notation for (2-amino-4-fluorophenyl)methanesulfinic acid?
The canonical SMILES for (2-amino-4-fluorophenyl)methanesulfinic acid is Nc1cc(F)ccc1CS(=O)O.
What is the InChIKey of (2-amino-4-fluorophenyl)methanesulfinic acid?
The InChIKey is RLZHIERIAVPUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO2S/c8-6-2-1-5(4-12(10)11)7(9)3-6/h1-3H,4,9H2,(H,10,11).
What are the key properties of (2-amino-4-fluorophenyl)methanesulfinic acid?
(2-amino-4-fluorophenyl)methanesulfinic acid has a molecular weight of 189.21 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-fluorophenyl)methanesulfinic acid is sourced from PubChem (CID 174464385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).