2-(4-methoxyphenyl)-2-(3-nitrophenyl)sulfanylacetic acid

C15H13NO5S — CID 110823437

IUPAC2-(4-methoxyphenyl)-2-(3-nitrophenyl)sulfanylacetic acid
SMILESCOc1ccc(C(Sc2cccc([N+](=O)[O-])c2)C(=O)O)cc1
InChIInChI=1S/C15H13NO5S/c1-21-12-7-5-10(6-8-12)14(15(17)18)22-13-4-2-3-11(9-13)16(19)20/h2-9,14H,1H3,(H,17,18)
InChIKeyIQPLFAYSKPTJOR-UHFFFAOYSA-N
MW319.34 g/mol
LogP3.52
Rot. Bonds6

About 2-(4-methoxyphenyl)-2-(3-nitrophenyl)sulfanylacetic acid

2-(4-methoxyphenyl)-2-(3-nitrophenyl)sulfanylacetic acid (PubChem CID 110823437) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-(3-nitrophenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-(3-nitrophenyl)sulfanylacetic acid
PubChem CID110823437
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Name2-(4-methoxyphenyl)-2-(3-nitrophenyl)sulfanylacetic acid
SMILESCOc1ccc(C(Sc2cccc([N+](=O)[O-])c2)C(=O)O)cc1
InChIInChI=1S/C15H13NO5S/c1-21-12-7-5-10(6-8-12)14(15(17)18)22-13-4-2-3-11(9-13)16(19)20/h2-9,14H,1H3,(H,17,18)
InChIKeyIQPLFAYSKPTJOR-UHFFFAOYSA-N
XLogP3.52
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 53.52
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

1-nitro-3-propan-2-ylsulfanylbenzene
CID 12505027
2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid
CID 50901821
(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid
CID 709739
N-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18900060
3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 132592363
(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 1271486
methyl 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylacetate
CID 132582668
2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid
CID 91878908
methyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate
CID 101383623
2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid
CID 133241275
2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid
CID 81228054
2-(3-acetamidophenyl)sulfanyl-N-(4-methoxyphenyl)-2-phenylacetamide
CID 18901188

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-(3-nitrophenyl)sulfanylacetic acid?
The IUPAC name of 2-(4-methoxyphenyl)-2-(3-nitrophenyl)sulfanylacetic acid (CID 110823437) is 2-(4-methoxyphenyl)-2-(3-nitrophenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-(3-nitrophenyl)sulfanylacetic acid?
The canonical SMILES for 2-(4-methoxyphenyl)-2-(3-nitrophenyl)sulfanylacetic acid is COc1ccc(C(Sc2cccc([N+](=O)[O-])c2)C(=O)O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-(3-nitrophenyl)sulfanylacetic acid?
The InChIKey is IQPLFAYSKPTJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c1-21-12-7-5-10(6-8-12)14(15(17)18)22-13-4-2-3-11(9-13)16(19)20/h2-9,14H,1H3,(H,17,18).
What are the key properties of 2-(4-methoxyphenyl)-2-(3-nitrophenyl)sulfanylacetic acid?
2-(4-methoxyphenyl)-2-(3-nitrophenyl)sulfanylacetic acid has a molecular weight of 319.34 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-(3-nitrophenyl)sulfanylacetic acid is sourced from PubChem (CID 110823437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).