1-methoxycarbonyl-2-[(sulfinatoamino)methyl]benzene

C9H10NO4S- — CID 66757222

IUPAC1-methoxycarbonyl-2-[(sulfinatoamino)methyl]benzene
SMILESCOC(=O)c1ccccc1CNS(=O)[O-]
InChIInChI=1S/C9H11NO4S/c1-14-9(11)8-5-3-2-4-7(8)6-10-15(12)13/h2-5,10H,6H2,1H3,(H,12,13)/p-1
InChIKeyBWSHPUKNRDIWOI-UHFFFAOYSA-M
MW228.25 g/mol
LogP0.36
Rot. Bonds4

About 1-methoxycarbonyl-2-[(sulfinatoamino)methyl]benzene

1-methoxycarbonyl-2-[(sulfinatoamino)methyl]benzene (PubChem CID 66757222) has the molecular formula C9H10NO4S- and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-methoxycarbonyl-2-[(sulfinatoamino)methyl]benzene.

Molecular Properties

Compound Name1-methoxycarbonyl-2-[(sulfinatoamino)methyl]benzene
PubChem CID66757222
Molecular FormulaC9H10NO4S-
Molecular Weight228.25 g/mol
Exact Mass228.03
IUPAC Name1-methoxycarbonyl-2-[(sulfinatoamino)methyl]benzene
SMILESCOC(=O)c1ccccc1CNS(=O)[O-]
InChIInChI=1S/C9H11NO4S/c1-14-9(11)8-5-3-2-4-7(8)6-10-15(12)13/h2-5,10H,6H2,1H3,(H,12,13)/p-1
InChIKeyBWSHPUKNRDIWOI-UHFFFAOYSA-M
XLogP0.36
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
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methyl 2-[(2-aminoethylamino)methyl]benzoate
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methyl 2-[[(4-bromophenyl)methylamino]methyl]benzoate
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methyl 2-[(piperidin-1-ylamino)methyl]benzoate
CID 83006496
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(azepan-1-ylmethyl)benzoate
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methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
methane;methyl 2-propylbenzoate
CID 167647144
methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194
methyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate
CID 92670407
methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate
CID 63981770

Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonyl-2-[(sulfinatoamino)methyl]benzene?
The IUPAC name of 1-methoxycarbonyl-2-[(sulfinatoamino)methyl]benzene (CID 66757222) is 1-methoxycarbonyl-2-[(sulfinatoamino)methyl]benzene.
What is the SMILES notation for 1-methoxycarbonyl-2-[(sulfinatoamino)methyl]benzene?
The canonical SMILES for 1-methoxycarbonyl-2-[(sulfinatoamino)methyl]benzene is COC(=O)c1ccccc1CNS(=O)[O-].
What is the InChIKey of 1-methoxycarbonyl-2-[(sulfinatoamino)methyl]benzene?
The InChIKey is BWSHPUKNRDIWOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO4S/c1-14-9(11)8-5-3-2-4-7(8)6-10-15(12)13/h2-5,10H,6H2,1H3,(H,12,13)/p-1.
What are the key properties of 1-methoxycarbonyl-2-[(sulfinatoamino)methyl]benzene?
1-methoxycarbonyl-2-[(sulfinatoamino)methyl]benzene has a molecular weight of 228.25 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyl-2-[(sulfinatoamino)methyl]benzene is sourced from PubChem (CID 66757222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).