(4-amino-3-methoxyphenyl)methanesulfinic acid

C8H11NO3S — CID 89243186

IUPAC(4-amino-3-methoxyphenyl)methanesulfinic acid
SMILESCOc1cc(CS(=O)O)ccc1N
InChIInChI=1S/C8H11NO3S/c1-12-8-4-6(5-13(10)11)2-3-7(8)9/h2-4H,5,9H2,1H3,(H,10,11)
InChIKeyGRNXMYWUUQGUBI-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.00
Rot. Bonds3

About (4-amino-3-methoxyphenyl)methanesulfinic acid

(4-amino-3-methoxyphenyl)methanesulfinic acid (PubChem CID 89243186) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is (4-amino-3-methoxyphenyl)methanesulfinic acid.

Molecular Properties

Compound Name(4-amino-3-methoxyphenyl)methanesulfinic acid
PubChem CID89243186
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name(4-amino-3-methoxyphenyl)methanesulfinic acid
SMILESCOc1cc(CS(=O)O)ccc1N
InChIInChI=1S/C8H11NO3S/c1-12-8-4-6(5-13(10)11)2-3-7(8)9/h2-4H,5,9H2,1H3,(H,10,11)
InChIKeyGRNXMYWUUQGUBI-UHFFFAOYSA-N
XLogP1.00
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.00
H-Bond Donors ≤ 52
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-methoxyphenyl)methanesulfinate
CID 89243185
4-[(4-amino-3-methoxyphenyl)methyl]-2,6-dimethoxyaniline
CID 22753068
(4-amino-3-methoxyphenyl)methyl-methylphosphinic acid
CID 67480322
2-(4-amino-3-methoxyphenyl)-N,N-dimethylacetamide
CID 130276414
4-(2-aminoethyl)-2-methoxyaniline;dihydrochloride
CID 122360118
2-(4-amino-3-methoxyphenyl)-1-piperazin-1-ylethanone
CID 141462350
1-amino-2-methoxy-4-[methyl(sulfino)amino]benzene
CID 175558258
2-(4-amino-3-methoxyphenyl)ethyl-ethylphosphinic acid
CID 67256217
4-hexyl-2-methoxyaniline
CID 70551686
CID 90251753
CID 90251753
4-[2-(diethylamino)ethyl]-2-methoxyaniline
CID 89182820
tert-butyl N-[2-(4-amino-3-methoxyphenyl)ethyl]carbamate
CID 22981165

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methoxyphenyl)methanesulfinic acid?
The IUPAC name of (4-amino-3-methoxyphenyl)methanesulfinic acid (CID 89243186) is (4-amino-3-methoxyphenyl)methanesulfinic acid.
What is the SMILES notation for (4-amino-3-methoxyphenyl)methanesulfinic acid?
The canonical SMILES for (4-amino-3-methoxyphenyl)methanesulfinic acid is COc1cc(CS(=O)O)ccc1N.
What is the InChIKey of (4-amino-3-methoxyphenyl)methanesulfinic acid?
The InChIKey is GRNXMYWUUQGUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-12-8-4-6(5-13(10)11)2-3-7(8)9/h2-4H,5,9H2,1H3,(H,10,11).
What are the key properties of (4-amino-3-methoxyphenyl)methanesulfinic acid?
(4-amino-3-methoxyphenyl)methanesulfinic acid has a molecular weight of 201.25 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methoxyphenyl)methanesulfinic acid is sourced from PubChem (CID 89243186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).