methyl 3,4-dimethoxy-5-[(4-nitrophenyl)methylsulfanyl]benzoate

C17H17NO6S — CID 170609279

IUPACmethyl 3,4-dimethoxy-5-[(4-nitrophenyl)methylsulfanyl]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(SCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H17NO6S/c1-22-14-8-12(17(19)24-3)9-15(16(14)23-2)25-10-11-4-6-13(7-5-11)18(20)21/h4-9H,10H2,1-3H3
InChIKeyNLIWCGYXAOPXBW-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.69
Rot. Bonds7

About methyl 3,4-dimethoxy-5-[(4-nitrophenyl)methylsulfanyl]benzoate

methyl 3,4-dimethoxy-5-[(4-nitrophenyl)methylsulfanyl]benzoate (PubChem CID 170609279) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is methyl 3,4-dimethoxy-5-[(4-nitrophenyl)methylsulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 3,4-dimethoxy-5-[(4-nitrophenyl)methylsulfanyl]benzoate
PubChem CID170609279
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Namemethyl 3,4-dimethoxy-5-[(4-nitrophenyl)methylsulfanyl]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(SCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H17NO6S/c1-22-14-8-12(17(19)24-3)9-15(16(14)23-2)25-10-11-4-6-13(7-5-11)18(20)21/h4-9H,10H2,1-3H3
InChIKeyNLIWCGYXAOPXBW-UHFFFAOYSA-N
XLogP3.69
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate
CID 2913010
2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene
CID 165353760
3,4,5-trimethoxy-N'-(4-nitrophenyl)benzohydrazide
CID 3705652
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555047
methyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate
CID 165436392
methyl 3-[(4-amino-3-pyridinyl)sulfanylmethyl]-5-nitrobenzoate
CID 143409889
methyl 3-[(4-nitrophenyl)methyl]benzoate
CID 58869357
N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4565450
[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754055
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dimethoxy-5-[(4-nitrophenyl)methylsulfanyl]benzoate?
The IUPAC name of methyl 3,4-dimethoxy-5-[(4-nitrophenyl)methylsulfanyl]benzoate (CID 170609279) is methyl 3,4-dimethoxy-5-[(4-nitrophenyl)methylsulfanyl]benzoate.
What is the SMILES notation for methyl 3,4-dimethoxy-5-[(4-nitrophenyl)methylsulfanyl]benzoate?
The canonical SMILES for methyl 3,4-dimethoxy-5-[(4-nitrophenyl)methylsulfanyl]benzoate is COC(=O)c1cc(OC)c(OC)c(SCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of methyl 3,4-dimethoxy-5-[(4-nitrophenyl)methylsulfanyl]benzoate?
The InChIKey is NLIWCGYXAOPXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-22-14-8-12(17(19)24-3)9-15(16(14)23-2)25-10-11-4-6-13(7-5-11)18(20)21/h4-9H,10H2,1-3H3.
What are the key properties of methyl 3,4-dimethoxy-5-[(4-nitrophenyl)methylsulfanyl]benzoate?
methyl 3,4-dimethoxy-5-[(4-nitrophenyl)methylsulfanyl]benzoate has a molecular weight of 363.39 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dimethoxy-5-[(4-nitrophenyl)methylsulfanyl]benzoate is sourced from PubChem (CID 170609279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).