hydrogen sulfite;methyl 2-aminobenzoate

C8H10NO5S- — CID 175096987

IUPAChydrogen sulfite;methyl 2-aminobenzoate
SMILESCOC(=O)c1ccccc1N.O=S([O-])O
InChIInChI=1S/C8H9NO2.H2O3S/c1-11-8(10)6-4-2-3-5-7(6)9;1-4(2)3/h2-5H,9H2,1H3;(H2,1,2,3)/p-1
InChIKeyATIKRLULEMBGDV-UHFFFAOYSA-M
MW232.24 g/mol
LogP0.39
Rot. Bonds1

About hydrogen sulfite;methyl 2-aminobenzoate

hydrogen sulfite;methyl 2-aminobenzoate (PubChem CID 175096987) has the molecular formula C8H10NO5S- and a molecular weight of 232.24 g/mol. Its IUPAC name is hydrogen sulfite;methyl 2-aminobenzoate.

Molecular Properties

Compound Namehydrogen sulfite;methyl 2-aminobenzoate
PubChem CID175096987
Molecular FormulaC8H10NO5S-
Molecular Weight232.24 g/mol
Exact Mass232.03
IUPAC Namehydrogen sulfite;methyl 2-aminobenzoate
SMILESCOC(=O)c1ccccc1N.O=S([O-])O
InChIInChI=1S/C8H9NO2.H2O3S/c1-11-8(10)6-4-2-3-5-7(6)9;1-4(2)3/h2-5H,9H2,1H3;(H2,1,2,3)/p-1
InChIKeyATIKRLULEMBGDV-UHFFFAOYSA-M
XLogP0.39
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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4-aminobenzoic acid;methyl 2-aminobenzoate
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di(113C)methyl benzene-1,2-dicarboxylate
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methyl 2-aminobenzoate;propan-2-ylsulfamic acid
CID 175033943
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
2-aminobenzoate
CID 5459842
(carbamoylamino) 2-aminobenzoate
CID 86633295
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
methyl 3-amino-2-(hydroxymethyl)benzoate
CID 131624534
1-methoxycarbonyl-2-[(sulfinatoamino)methyl]benzene
CID 66757222
methyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate
CID 113488180

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfite;methyl 2-aminobenzoate?
The IUPAC name of hydrogen sulfite;methyl 2-aminobenzoate (CID 175096987) is hydrogen sulfite;methyl 2-aminobenzoate.
What is the SMILES notation for hydrogen sulfite;methyl 2-aminobenzoate?
The canonical SMILES for hydrogen sulfite;methyl 2-aminobenzoate is COC(=O)c1ccccc1N.O=S([O-])O.
What is the InChIKey of hydrogen sulfite;methyl 2-aminobenzoate?
The InChIKey is ATIKRLULEMBGDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO2.H2O3S/c1-11-8(10)6-4-2-3-5-7(6)9;1-4(2)3/h2-5H,9H2,1H3;(H2,1,2,3)/p-1.
What are the key properties of hydrogen sulfite;methyl 2-aminobenzoate?
hydrogen sulfite;methyl 2-aminobenzoate has a molecular weight of 232.24 g/mol, XLogP of 0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfite;methyl 2-aminobenzoate is sourced from PubChem (CID 175096987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).