2-[1-(2,4-dimethoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid

C17H17NO6S — CID 4633894

IUPAC2-[1-(2,4-dimethoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
SMILESCOc1ccc(C(C[N+](=O)[O-])Sc2ccccc2C(=O)O)c(OC)c1
InChIInChI=1S/C17H17NO6S/c1-23-11-7-8-12(14(9-11)24-2)16(10-18(21)22)25-15-6-4-3-5-13(15)17(19)20/h3-9,16H,10H2,1-2H3,(H,19,20)
InChIKeyZTFXOAMKODSNMX-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.51
Rot. Bonds8

About 2-[1-(2,4-dimethoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid

2-[1-(2,4-dimethoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid (PubChem CID 4633894) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-[1-(2,4-dimethoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[1-(2,4-dimethoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
PubChem CID4633894
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name2-[1-(2,4-dimethoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
SMILESCOc1ccc(C(C[N+](=O)[O-])Sc2ccccc2C(=O)O)c(OC)c1
InChIInChI=1S/C17H17NO6S/c1-23-11-7-8-12(14(9-11)24-2)16(10-18(21)22)25-15-6-4-3-5-13(15)17(19)20/h3-9,16H,10H2,1-2H3,(H,19,20)
InChIKeyZTFXOAMKODSNMX-UHFFFAOYSA-N
XLogP3.51
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[1-(2-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
CID 141237614
2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
CID 957585
4-methoxy-2-(2-methoxyphenyl)sulfanylbenzoic acid
CID 81309619
2-[2-(hydroxymethyl)-4-methoxyphenyl]sulfanylbenzoic acid
CID 2824958
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2,4-dimethoxy-N-[(1R)-2-nitro-1-phenylethyl]aniline
CID 94714144
2,4-dimethoxy-1-(1-nitroprop-2-enyl)benzene
CID 87647000
2,4-dimethoxy-N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]aniline
CID 101471559
2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid
CID 175372250
2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 66625024
2-[1-(3-methoxyphenyl)-2-nitroethyl]sulfanylacetate
CID 18402278

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[1-(2,4-dimethoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid (CID 4633894) is 2-[1-(2,4-dimethoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[1-(2,4-dimethoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[1-(2,4-dimethoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid is COc1ccc(C(C[N+](=O)[O-])Sc2ccccc2C(=O)O)c(OC)c1.
What is the InChIKey of 2-[1-(2,4-dimethoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid?
The InChIKey is ZTFXOAMKODSNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-23-11-7-8-12(14(9-11)24-2)16(10-18(21)22)25-15-6-4-3-5-13(15)17(19)20/h3-9,16H,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-(2,4-dimethoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid?
2-[1-(2,4-dimethoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid has a molecular weight of 363.39 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid is sourced from PubChem (CID 4633894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).