[3-(azidomethyl)-5-methoxycarbonylphenyl]methanesulfinic acid

C10H11N3O4S — CID 174605051

IUPAC[3-(azidomethyl)-5-methoxycarbonylphenyl]methanesulfinic acid
SMILESCOC(=O)c1cc(CN=[N+]=[N-])cc(CS(=O)O)c1
InChIInChI=1S/C10H11N3O4S/c1-17-10(14)9-3-7(5-12-13-11)2-8(4-9)6-18(15)16/h2-4H,5-6H2,1H3,(H,15,16)
InChIKeyQILSZXVZKJCHAW-UHFFFAOYSA-N
MW269.28 g/mol
LogP2.01
Rot. Bonds5

About [3-(azidomethyl)-5-methoxycarbonylphenyl]methanesulfinic acid

[3-(azidomethyl)-5-methoxycarbonylphenyl]methanesulfinic acid (PubChem CID 174605051) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is [3-(azidomethyl)-5-methoxycarbonylphenyl]methanesulfinic acid.

Molecular Properties

Compound Name[3-(azidomethyl)-5-methoxycarbonylphenyl]methanesulfinic acid
PubChem CID174605051
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC Name[3-(azidomethyl)-5-methoxycarbonylphenyl]methanesulfinic acid
SMILESCOC(=O)c1cc(CN=[N+]=[N-])cc(CS(=O)O)c1
InChIInChI=1S/C10H11N3O4S/c1-17-10(14)9-3-7(5-12-13-11)2-8(4-9)6-18(15)16/h2-4H,5-6H2,1H3,(H,15,16)
InChIKeyQILSZXVZKJCHAW-UHFFFAOYSA-N
XLogP2.01
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(azidomethyl)-5-[methyl(methylsulfonyl)amino]benzoate
CID 86647414
5-(azidomethyl)benzene-1,3-dicarbonyl chloride
CID 91250095
ethyl 4-[3,5-bis(azidomethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 76839366
methyl 3-(azidomethyl)-2,6-difluorobenzoate
CID 155573746
ethane;methyl 3-amino-5-(hydroxymethyl)benzoate
CID 145485073
methyl 3-[(methyldiazenyl)methyl]benzoate
CID 123355935
methyl 3-[(1-azidopropan-2-ylamino)methyl]benzoate
CID 118131937
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
methyl 4-azido-3,5-dibromobenzoate
CID 15005123
1-(hydroxymethyl)-3-methoxycarbonyl-5-[methyl(sulfino)amino]benzene
CID 174607137
3-(azidomethyl)benzamide
CID 61374948
1-amino-3-methoxycarbonyl-5-(sulfinoamino)benzene
CID 174333089

Frequently Asked Questions

What is the IUPAC name of [3-(azidomethyl)-5-methoxycarbonylphenyl]methanesulfinic acid?
The IUPAC name of [3-(azidomethyl)-5-methoxycarbonylphenyl]methanesulfinic acid (CID 174605051) is [3-(azidomethyl)-5-methoxycarbonylphenyl]methanesulfinic acid.
What is the SMILES notation for [3-(azidomethyl)-5-methoxycarbonylphenyl]methanesulfinic acid?
The canonical SMILES for [3-(azidomethyl)-5-methoxycarbonylphenyl]methanesulfinic acid is COC(=O)c1cc(CN=[N+]=[N-])cc(CS(=O)O)c1.
What is the InChIKey of [3-(azidomethyl)-5-methoxycarbonylphenyl]methanesulfinic acid?
The InChIKey is QILSZXVZKJCHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4S/c1-17-10(14)9-3-7(5-12-13-11)2-8(4-9)6-18(15)16/h2-4H,5-6H2,1H3,(H,15,16).
What are the key properties of [3-(azidomethyl)-5-methoxycarbonylphenyl]methanesulfinic acid?
[3-(azidomethyl)-5-methoxycarbonylphenyl]methanesulfinic acid has a molecular weight of 269.28 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azidomethyl)-5-methoxycarbonylphenyl]methanesulfinic acid is sourced from PubChem (CID 174605051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).