(3-aminophenyl)methanesulfinic acid

C7H9NO2S — CID 19043009

IUPAC(3-aminophenyl)methanesulfinic acid
SMILESNc1cccc(CS(=O)O)c1
InChIInChI=1S/C7H9NO2S/c8-7-3-1-2-6(4-7)5-11(9)10/h1-4H,5,8H2,(H,9,10)
InChIKeyYMTQIOZNJPUCEA-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.99
Rot. Bonds2

About (3-aminophenyl)methanesulfinic acid

(3-aminophenyl)methanesulfinic acid (PubChem CID 19043009) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is (3-aminophenyl)methanesulfinic acid.

Molecular Properties

Compound Name(3-aminophenyl)methanesulfinic acid
PubChem CID19043009
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name(3-aminophenyl)methanesulfinic acid
SMILESNc1cccc(CS(=O)O)c1
InChIInChI=1S/C7H9NO2S/c8-7-3-1-2-6(4-7)5-11(9)10/h1-4H,5,8H2,(H,9,10)
InChIKeyYMTQIOZNJPUCEA-UHFFFAOYSA-N
XLogP0.99
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.99
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

3-(methylsulfinylmethyl)aniline
CID 54593710
(3-aminophenyl)methanesulfinyl iodide
CID 130291794
3-[(2,6-dichlorophenyl)sulfinylmethyl]aniline
CID 113318169
[3-(2-amino-2-oxoethyl)phenyl]methanesulfinic acid
CID 174767314
1-(3-aminophenyl)-N-methylmethanesulfinamide
CID 145497836
(3-phenylphenyl)methanesulfinic acid
CID 174376482
[3-(2-bromoethyl)phenyl]methanesulfinic acid
CID 174526773
3-(2-methoxyethylsulfinylmethyl)aniline
CID 54594034
3-[(3,4-dichlorophenyl)methylsulfinyl]aniline
CID 81181088
(2,4-diaminophenyl)methanesulfinic acid
CID 174958069
(3-aminophenyl)methylphosphonic acid
CID 15930816
[3-(3-amino-5-phenyl-1,2,4-triazin-6-yl)phenyl]methanesulfinic acid
CID 174665322

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)methanesulfinic acid?
The IUPAC name of (3-aminophenyl)methanesulfinic acid (CID 19043009) is (3-aminophenyl)methanesulfinic acid.
What is the SMILES notation for (3-aminophenyl)methanesulfinic acid?
The canonical SMILES for (3-aminophenyl)methanesulfinic acid is Nc1cccc(CS(=O)O)c1.
What is the InChIKey of (3-aminophenyl)methanesulfinic acid?
The InChIKey is YMTQIOZNJPUCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c8-7-3-1-2-6(4-7)5-11(9)10/h1-4H,5,8H2,(H,9,10).
What are the key properties of (3-aminophenyl)methanesulfinic acid?
(3-aminophenyl)methanesulfinic acid has a molecular weight of 171.22 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)methanesulfinic acid is sourced from PubChem (CID 19043009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).