(4-amino-3-methoxyphenyl)methanesulfinate

C8H10NO3S- — CID 89243185

IUPAC(4-amino-3-methoxyphenyl)methanesulfinate
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)/p-1
InChIKeyGRNXMYWUUQGUBI-UHFFFAOYSA-M
MW200.24 g/mol
LogP0.66
Rot. Bonds3

About (4-amino-3-methoxyphenyl)methanesulfinate

(4-amino-3-methoxyphenyl)methanesulfinate (PubChem CID 89243185) has the molecular formula C8H10NO3S- and a molecular weight of 200.24 g/mol. Its IUPAC name is (4-amino-3-methoxyphenyl)methanesulfinate.

Molecular Properties

Compound Name(4-amino-3-methoxyphenyl)methanesulfinate
PubChem CID89243185
Molecular FormulaC8H10NO3S-
Molecular Weight200.24 g/mol
Exact Mass200.04
IUPAC Name(4-amino-3-methoxyphenyl)methanesulfinate
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)/p-1
InChIKeyGRNXMYWUUQGUBI-UHFFFAOYSA-M
XLogP0.66
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)methanesulfinic acid
CID 89243186
4-[(4-amino-3-methoxyphenyl)methyl]-2,6-dimethoxyaniline
CID 22753068
4-(2-aminoethyl)-2-methoxyaniline;dihydrochloride
CID 122360118
(4-amino-3-methoxyphenyl)methyl-methylphosphinic acid
CID 67480322
2-(4-amino-3-methoxyphenyl)-N,N-dimethylacetamide
CID 130276414
4-hexyl-2-methoxyaniline
CID 70551686
CID 90251753
CID 90251753
4-[2-(diethylamino)ethyl]-2-methoxyaniline
CID 89182820
2-(4-amino-3-methoxyphenyl)ethyl-ethylphosphinic acid
CID 67256217
4-[4-[[4-(4-amino-3-methoxyphenoxy)phenyl]methyl]phenoxy]-2-methoxyaniline
CID 139713014
4-(4-ethylphenoxy)-2-methoxyaniline
CID 63678406
5-[(3,4-dimethoxyphenyl)methylsulfinylmethyl]-1,2,3-trimethoxybenzene
CID 10595940

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methoxyphenyl)methanesulfinate?
The IUPAC name of (4-amino-3-methoxyphenyl)methanesulfinate (CID 89243185) is (4-amino-3-methoxyphenyl)methanesulfinate.
What is the SMILES notation for (4-amino-3-methoxyphenyl)methanesulfinate?
The canonical SMILES for (4-amino-3-methoxyphenyl)methanesulfinate is COc1cc(CS(=O)[O-])ccc1N.
What is the InChIKey of (4-amino-3-methoxyphenyl)methanesulfinate?
The InChIKey is GRNXMYWUUQGUBI-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of (4-amino-3-methoxyphenyl)methanesulfinate?
(4-amino-3-methoxyphenyl)methanesulfinate has a molecular weight of 200.24 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methoxyphenyl)methanesulfinate is sourced from PubChem (CID 89243185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).