2-[1-(2-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid

C16H15NO5S — CID 141237614

IUPAC2-[1-(2-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
SMILESCOc1ccccc1C(C[N+](=O)[O-])Sc1ccccc1C(=O)O
InChIInChI=1S/C16H15NO5S/c1-22-13-8-4-2-6-11(13)15(10-17(20)21)23-14-9-5-3-7-12(14)16(18)19/h2-9,15H,10H2,1H3,(H,18,19)
InChIKeyCXWCOBSENDEPAS-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.50
Rot. Bonds7

About 2-[1-(2-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid

2-[1-(2-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid (PubChem CID 141237614) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-[1-(2-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[1-(2-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
PubChem CID141237614
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name2-[1-(2-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
SMILESCOc1ccccc1C(C[N+](=O)[O-])Sc1ccccc1C(=O)O
InChIInChI=1S/C16H15NO5S/c1-22-13-8-4-2-6-11(13)15(10-17(20)21)23-14-9-5-3-7-12(14)16(18)19/h2-9,15H,10H2,1H3,(H,18,19)
InChIKeyCXWCOBSENDEPAS-UHFFFAOYSA-N
XLogP3.50
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,4-dimethoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
CID 4633894
2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
CID 957585
2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 66625024
2-methoxybenzoic acid;bis(propan-2-ol)
CID 130236181
3-(2-methoxyphenyl)-2-nitrobenzoic acid
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CID 71501349
ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate
CID 25228165
4-hydroxy-3-[1-(2-methoxyphenyl)-2-nitroethyl]naphthalene-1,2-dione
CID 102395757
S-(2,2,2-trifluoroethyl) 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dithiane-2-carbothioate
CID 122223526
1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801560
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 78799511
2-(2-methoxy-6-nitroanilino)benzoic acid
CID 121004512

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[1-(2-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid (CID 141237614) is 2-[1-(2-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[1-(2-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[1-(2-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid is COc1ccccc1C(C[N+](=O)[O-])Sc1ccccc1C(=O)O.
What is the InChIKey of 2-[1-(2-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid?
The InChIKey is CXWCOBSENDEPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-22-13-8-4-2-6-11(13)15(10-17(20)21)23-14-9-5-3-7-12(14)16(18)19/h2-9,15H,10H2,1H3,(H,18,19).
What are the key properties of 2-[1-(2-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid?
2-[1-(2-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid has a molecular weight of 333.37 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid is sourced from PubChem (CID 141237614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).