1-(hydroxymethyl)-3-methoxycarbonyl-5-[methyl(sulfino)amino]benzene

C10H13NO5S — CID 174607137

IUPAC1-(hydroxymethyl)-3-methoxycarbonyl-5-[methyl(sulfino)amino]benzene
SMILESCOC(=O)c1cc(CO)cc(N(C)S(=O)O)c1
InChIInChI=1S/C10H13NO5S/c1-11(17(14)15)9-4-7(6-12)3-8(5-9)10(13)16-2/h3-5,12H,6H2,1-2H3,(H,14,15)
InChIKeyVOQQETPNLYLAGU-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.54
Rot. Bonds4

About 1-(hydroxymethyl)-3-methoxycarbonyl-5-[methyl(sulfino)amino]benzene

1-(hydroxymethyl)-3-methoxycarbonyl-5-[methyl(sulfino)amino]benzene (PubChem CID 174607137) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 1-(hydroxymethyl)-3-methoxycarbonyl-5-[methyl(sulfino)amino]benzene.

Molecular Properties

Compound Name1-(hydroxymethyl)-3-methoxycarbonyl-5-[methyl(sulfino)amino]benzene
PubChem CID174607137
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name1-(hydroxymethyl)-3-methoxycarbonyl-5-[methyl(sulfino)amino]benzene
SMILESCOC(=O)c1cc(CO)cc(N(C)S(=O)O)c1
InChIInChI=1S/C10H13NO5S/c1-11(17(14)15)9-4-7(6-12)3-8(5-9)10(13)16-2/h3-5,12H,6H2,1-2H3,(H,14,15)
InChIKeyVOQQETPNLYLAGU-UHFFFAOYSA-N
XLogP0.54
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(hydroxymethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate
CID 58120155
ethane;methyl 3-amino-5-(hydroxymethyl)benzoate
CID 145485073
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
2-chloro-4-methoxycarbonyl-6-[methyl(sulfino)amino]pyridine
CID 91551391
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
(3-fluoro-5-iodophenyl)methanol;methyl 3-fluoro-5-iodobenzoate
CID 118049798
2-chloro-1-methoxycarbonyl-4-[methyl(sulfino)amino]benzene
CID 174542427
methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638
(3-methoxycarbonyl-N-methylanilino)methanesulfinic acid
CID 174509231
methyl 3-(hydroxymethyl)-5-phenylmethoxybenzoate
CID 24813623
methyl 3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153468884
3-(dihydroxyamino)-5-(hydroxymethyl)benzamide
CID 89337174

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-3-methoxycarbonyl-5-[methyl(sulfino)amino]benzene?
The IUPAC name of 1-(hydroxymethyl)-3-methoxycarbonyl-5-[methyl(sulfino)amino]benzene (CID 174607137) is 1-(hydroxymethyl)-3-methoxycarbonyl-5-[methyl(sulfino)amino]benzene.
What is the SMILES notation for 1-(hydroxymethyl)-3-methoxycarbonyl-5-[methyl(sulfino)amino]benzene?
The canonical SMILES for 1-(hydroxymethyl)-3-methoxycarbonyl-5-[methyl(sulfino)amino]benzene is COC(=O)c1cc(CO)cc(N(C)S(=O)O)c1.
What is the InChIKey of 1-(hydroxymethyl)-3-methoxycarbonyl-5-[methyl(sulfino)amino]benzene?
The InChIKey is VOQQETPNLYLAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-11(17(14)15)9-4-7(6-12)3-8(5-9)10(13)16-2/h3-5,12H,6H2,1-2H3,(H,14,15).
What are the key properties of 1-(hydroxymethyl)-3-methoxycarbonyl-5-[methyl(sulfino)amino]benzene?
1-(hydroxymethyl)-3-methoxycarbonyl-5-[methyl(sulfino)amino]benzene has a molecular weight of 259.28 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-3-methoxycarbonyl-5-[methyl(sulfino)amino]benzene is sourced from PubChem (CID 174607137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).