2-(2-ethylsulfanylethoxy)-3-nitrobenzoic acid

C11H13NO5S — CID 113473241

IUPAC2-(2-ethylsulfanylethoxy)-3-nitrobenzoic acid
SMILESCCSCCOc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5S/c1-2-18-7-6-17-10-8(11(13)14)4-3-5-9(10)12(15)16/h3-5H,2,6-7H2,1H3,(H,13,14)
InChIKeyOECZBFUIRFJPQR-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.42
Rot. Bonds7

About 2-(2-ethylsulfanylethoxy)-3-nitrobenzoic acid

2-(2-ethylsulfanylethoxy)-3-nitrobenzoic acid (PubChem CID 113473241) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-(2-ethylsulfanylethoxy)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2-ethylsulfanylethoxy)-3-nitrobenzoic acid
PubChem CID113473241
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name2-(2-ethylsulfanylethoxy)-3-nitrobenzoic acid
SMILESCCSCCOc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5S/c1-2-18-7-6-17-10-8(11(13)14)4-3-5-9(10)12(15)16/h3-5H,2,6-7H2,1H3,(H,13,14)
InChIKeyOECZBFUIRFJPQR-UHFFFAOYSA-N
XLogP2.42
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.42
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

2-(3-methylbutoxy)-3-nitrobenzoic acid
CID 113355002
2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid
CID 106447128
4-ethylsulfanyl-1-(2-nitrophenyl)butan-1-one
CID 66840017
1-(3-nitro-2-prop-2-enoxyphenyl)ethanone
CID 71490496
1-methyl-2-(2-methylsulfanylethoxy)-3-nitrobenzene
CID 104863830
3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 151161089
3-nitro-2-phenylmethoxybenzamide
CID 18551383
2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid
CID 115930683
3-nitro-2-phenyldiazenyloxybenzoic acid
CID 68720554
1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone
CID 116541656
1-[2-[2-(diethylamino)ethoxy]-3-nitrophenyl]butan-1-one;hydrochloride
CID 138398531
3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 112576193

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanylethoxy)-3-nitrobenzoic acid?
The IUPAC name of 2-(2-ethylsulfanylethoxy)-3-nitrobenzoic acid (CID 113473241) is 2-(2-ethylsulfanylethoxy)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(2-ethylsulfanylethoxy)-3-nitrobenzoic acid?
The canonical SMILES for 2-(2-ethylsulfanylethoxy)-3-nitrobenzoic acid is CCSCCOc1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-ethylsulfanylethoxy)-3-nitrobenzoic acid?
The InChIKey is OECZBFUIRFJPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-2-18-7-6-17-10-8(11(13)14)4-3-5-9(10)12(15)16/h3-5H,2,6-7H2,1H3,(H,13,14).
What are the key properties of 2-(2-ethylsulfanylethoxy)-3-nitrobenzoic acid?
2-(2-ethylsulfanylethoxy)-3-nitrobenzoic acid has a molecular weight of 271.29 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylethoxy)-3-nitrobenzoic acid is sourced from PubChem (CID 113473241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).