4-amino-3-methylbenzenesulfinate

C7H8NO2S- — CID 57056703

IUPAC4-amino-3-methylbenzenesulfinate
SMILESCc1cc(S(=O)[O-])ccc1N
InChIInChI=1S/C7H9NO2S/c1-5-4-6(11(9)10)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10)/p-1
InChIKeyXFDZUHQZJFYOTI-UHFFFAOYSA-M
MW170.21 g/mol
LogP0.82
Rot. Bonds1

About 4-amino-3-methylbenzenesulfinate

4-amino-3-methylbenzenesulfinate (PubChem CID 57056703) has the molecular formula C7H8NO2S- and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-amino-3-methylbenzenesulfinate.

Molecular Properties

Compound Name4-amino-3-methylbenzenesulfinate
PubChem CID57056703
Molecular FormulaC7H8NO2S-
Molecular Weight170.21 g/mol
Exact Mass170.03
IUPAC Name4-amino-3-methylbenzenesulfinate
SMILESCc1cc(S(=O)[O-])ccc1N
InChIInChI=1S/C7H9NO2S/c1-5-4-6(11(9)10)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10)/p-1
InChIKeyXFDZUHQZJFYOTI-UHFFFAOYSA-M
XLogP0.82
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-ethylbenzenesulfinate
CID 174393942
4-methoxy-3-methylbenzenesulfinate
CID 23442728
2-methyl-4-pentan-3-ylsulfinylaniline
CID 81181489
4-(cyclopropylmethylsulfinyl)-2-methylaniline
CID 81182244
sodium 4-cyano-3-methylbenzenesulfinate
CID 130845454
2-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline
CID 23123799
3-(4-amino-3-methylphenyl)sulfinylpropanamide
CID 81182245
3-(2-amino-2-oxoethyl)-4-methylbenzenesulfinate
CID 174984102
benzene-1,3,5-trisulfinate
CID 22598892
2-methyl-4-(2-phenylethylsulfinyl)aniline
CID 81182411
4-(cyclobutylmethylsulfinyl)-2-methylaniline
CID 81182664
3-amino-4-carboxybenzenesulfinate
CID 57010067

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methylbenzenesulfinate?
The IUPAC name of 4-amino-3-methylbenzenesulfinate (CID 57056703) is 4-amino-3-methylbenzenesulfinate.
What is the SMILES notation for 4-amino-3-methylbenzenesulfinate?
The canonical SMILES for 4-amino-3-methylbenzenesulfinate is Cc1cc(S(=O)[O-])ccc1N.
What is the InChIKey of 4-amino-3-methylbenzenesulfinate?
The InChIKey is XFDZUHQZJFYOTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9NO2S/c1-5-4-6(11(9)10)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10)/p-1.
What are the key properties of 4-amino-3-methylbenzenesulfinate?
4-amino-3-methylbenzenesulfinate has a molecular weight of 170.21 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methylbenzenesulfinate is sourced from PubChem (CID 57056703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).