ethyl 2-(2-nitrophenyl)sulfonylpentanoate

C13H17NO6S — CID 83037327

IUPACethyl 2-(2-nitrophenyl)sulfonylpentanoate
SMILESCCCC(C(=O)OCC)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO6S/c1-3-7-12(13(15)20-4-2)21(18,19)11-9-6-5-8-10(11)14(16)17/h5-6,8-9,12H,3-4,7H2,1-2H3
InChIKeyAJUCVDAAAGNEMY-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.10
Rot. Bonds7

About ethyl 2-(2-nitrophenyl)sulfonylpentanoate

ethyl 2-(2-nitrophenyl)sulfonylpentanoate (PubChem CID 83037327) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is ethyl 2-(2-nitrophenyl)sulfonylpentanoate.

Molecular Properties

Compound Nameethyl 2-(2-nitrophenyl)sulfonylpentanoate
PubChem CID83037327
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Nameethyl 2-(2-nitrophenyl)sulfonylpentanoate
SMILESCCCC(C(=O)OCC)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO6S/c1-3-7-12(13(15)20-4-2)21(18,19)11-9-6-5-8-10(11)14(16)17/h5-6,8-9,12H,3-4,7H2,1-2H3
InChIKeyAJUCVDAAAGNEMY-UHFFFAOYSA-N
XLogP2.10
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.10
H-Bond Donors ≤ 50
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

4-(2-nitrophenyl)sulfonylpentan-2-one
CID 64705039
ethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate
CID 59493498
2-amino-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]pentanamide
CID 119329237
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
diethyl 2-(2-nitrobenzoyl)propanedioate
CID 5002686
ethyl 2-(4-methoxyphenyl)sulfonylpentanoate
CID 10979504
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene
CID 65013335
N-(2-methylpentyl)-2-nitrobenzenesulfonamide
CID 11380631
diethyl 2-(3-nitro-2-pyridinyl)propanedioate
CID 13147345
(2R)-2-(2-nitrophenyl)sulfonylpentane-1,5-diol
CID 102590988

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-nitrophenyl)sulfonylpentanoate?
The IUPAC name of ethyl 2-(2-nitrophenyl)sulfonylpentanoate (CID 83037327) is ethyl 2-(2-nitrophenyl)sulfonylpentanoate.
What is the SMILES notation for ethyl 2-(2-nitrophenyl)sulfonylpentanoate?
The canonical SMILES for ethyl 2-(2-nitrophenyl)sulfonylpentanoate is CCCC(C(=O)OCC)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(2-nitrophenyl)sulfonylpentanoate?
The InChIKey is AJUCVDAAAGNEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-3-7-12(13(15)20-4-2)21(18,19)11-9-6-5-8-10(11)14(16)17/h5-6,8-9,12H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-(2-nitrophenyl)sulfonylpentanoate?
ethyl 2-(2-nitrophenyl)sulfonylpentanoate has a molecular weight of 315.35 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-nitrophenyl)sulfonylpentanoate is sourced from PubChem (CID 83037327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).