hydroxy-[[4-(2-methoxycarbonylphenyl)sulfanylcarbonylphenyl]methoxy]-oxoazanium

C16H14NO6S+ — CID 53394349

IUPAChydroxy-[[4-(2-methoxycarbonylphenyl)sulfanylcarbonylphenyl]methoxy]-oxoazanium
SMILESCOC(=O)c1ccccc1SC(=O)c1ccc(CO[N+](=O)O)cc1
InChIInChI=1S/C16H14NO6S/c1-22-15(18)13-4-2-3-5-14(13)24-16(19)12-8-6-11(7-9-12)10-23-17(20)21/h2-9H,10H2,1H3,(H,20,21)/q+1
InChIKeySMGJLPSXAAUTFD-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.01
Rot. Bonds6

About hydroxy-[[4-(2-methoxycarbonylphenyl)sulfanylcarbonylphenyl]methoxy]-oxoazanium

hydroxy-[[4-(2-methoxycarbonylphenyl)sulfanylcarbonylphenyl]methoxy]-oxoazanium (PubChem CID 53394349) has the molecular formula C16H14NO6S+ and a molecular weight of 348.36 g/mol. Its IUPAC name is hydroxy-[[4-(2-methoxycarbonylphenyl)sulfanylcarbonylphenyl]methoxy]-oxoazanium.

Molecular Properties

Compound Namehydroxy-[[4-(2-methoxycarbonylphenyl)sulfanylcarbonylphenyl]methoxy]-oxoazanium
PubChem CID53394349
Molecular FormulaC16H14NO6S+
Molecular Weight348.36 g/mol
Exact Mass348.05
IUPAC Namehydroxy-[[4-(2-methoxycarbonylphenyl)sulfanylcarbonylphenyl]methoxy]-oxoazanium
SMILESCOC(=O)c1ccccc1SC(=O)c1ccc(CO[N+](=O)O)cc1
InChIInChI=1S/C16H14NO6S/c1-22-15(18)13-4-2-3-5-14(13)24-16(19)12-8-6-11(7-9-12)10-23-17(20)21/h2-9H,10H2,1H3,(H,20,21)/q+1
InChIKeySMGJLPSXAAUTFD-UHFFFAOYSA-N
XLogP3.01
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-methylpropanoylsulfanyl)benzoate
CID 101020581
methyl 2-(dimethylcarbamoylsulfanyl)benzoate
CID 21014334
methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
CID 139077715
methyl 2-(ethyldisulfanyl)benzoate
CID 86221327
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(diethylaminosulfanyl)benzoate
CID 101151358
S-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenecarbothioate
CID 177436711
methyl 2-(chlorosulfonylcarbamoylsulfanyl)benzoate
CID 146271151
methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate
CID 7992365
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666

Frequently Asked Questions

What is the IUPAC name of hydroxy-[[4-(2-methoxycarbonylphenyl)sulfanylcarbonylphenyl]methoxy]-oxoazanium?
The IUPAC name of hydroxy-[[4-(2-methoxycarbonylphenyl)sulfanylcarbonylphenyl]methoxy]-oxoazanium (CID 53394349) is hydroxy-[[4-(2-methoxycarbonylphenyl)sulfanylcarbonylphenyl]methoxy]-oxoazanium.
What is the SMILES notation for hydroxy-[[4-(2-methoxycarbonylphenyl)sulfanylcarbonylphenyl]methoxy]-oxoazanium?
The canonical SMILES for hydroxy-[[4-(2-methoxycarbonylphenyl)sulfanylcarbonylphenyl]methoxy]-oxoazanium is COC(=O)c1ccccc1SC(=O)c1ccc(CO[N+](=O)O)cc1.
What is the InChIKey of hydroxy-[[4-(2-methoxycarbonylphenyl)sulfanylcarbonylphenyl]methoxy]-oxoazanium?
The InChIKey is SMGJLPSXAAUTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14NO6S/c1-22-15(18)13-4-2-3-5-14(13)24-16(19)12-8-6-11(7-9-12)10-23-17(20)21/h2-9H,10H2,1H3,(H,20,21)/q+1.
What are the key properties of hydroxy-[[4-(2-methoxycarbonylphenyl)sulfanylcarbonylphenyl]methoxy]-oxoazanium?
hydroxy-[[4-(2-methoxycarbonylphenyl)sulfanylcarbonylphenyl]methoxy]-oxoazanium has a molecular weight of 348.36 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[[4-(2-methoxycarbonylphenyl)sulfanylcarbonylphenyl]methoxy]-oxoazanium is sourced from PubChem (CID 53394349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).