5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid

C10H11NO5S — CID 43445975

IUPAC5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid
SMILESCOCCSc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C10H11NO5S/c1-16-4-5-17-7-2-3-9(11(14)15)8(6-7)10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyTVZSFOCXYQQOEB-UHFFFAOYSA-N
MW257.27 g/mol
LogP2.03
Rot. Bonds6

About 5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid

5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid (PubChem CID 43445975) has the molecular formula C10H11NO5S and a molecular weight of 257.27 g/mol. Its IUPAC name is 5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid
PubChem CID43445975
Molecular FormulaC10H11NO5S
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid
SMILESCOCCSc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C10H11NO5S/c1-16-4-5-17-7-2-3-9(11(14)15)8(6-7)10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyTVZSFOCXYQQOEB-UHFFFAOYSA-N
XLogP2.03
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid
CID 107747362
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
5-(2-acetyloxyethyldisulfanyl)-2-nitrobenzoic acid;ethane
CID 172606325
5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560470
5-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid
CID 100996196
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
5-(3-methoxypropylsulfanyl)-2-nitroaniline
CID 106752228
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid
CID 61382645
5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid
CID 177311055
5-butylsulfanyl-2-nitro-N-(2-phenylethyl)benzamide
CID 91737457
2-nitro-5-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyldisulfanyl]benzoic acid
CID 87695706

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid?
The IUPAC name of 5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid (CID 43445975) is 5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid.
What is the SMILES notation for 5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid?
The canonical SMILES for 5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid is COCCSc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid?
The InChIKey is TVZSFOCXYQQOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5S/c1-16-4-5-17-7-2-3-9(11(14)15)8(6-7)10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13).
What are the key properties of 5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid?
5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid has a molecular weight of 257.27 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid is sourced from PubChem (CID 43445975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).