2-[4-nitro-2-(2-sulfoethyl)phenyl]ethanesulfonic acid

C10H13NO8S2 — CID 87256026

IUPAC2-[4-nitro-2-(2-sulfoethyl)phenyl]ethanesulfonic acid
SMILESO=[N+]([O-])c1ccc(CCS(=O)(=O)O)c(CCS(=O)(=O)O)c1
InChIInChI=1S/C10H13NO8S2/c12-11(13)10-2-1-8(3-5-20(14,15)16)9(7-10)4-6-21(17,18)19/h1-2,7H,3-6H2,(H,14,15,16)(H,17,18,19)
InChIKeyJDPCIOJZOQSWBV-UHFFFAOYSA-N
MW339.35 g/mol
LogP0.46
Rot. Bonds7

About 2-[4-nitro-2-(2-sulfoethyl)phenyl]ethanesulfonic acid

2-[4-nitro-2-(2-sulfoethyl)phenyl]ethanesulfonic acid (PubChem CID 87256026) has the molecular formula C10H13NO8S2 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[4-nitro-2-(2-sulfoethyl)phenyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-nitro-2-(2-sulfoethyl)phenyl]ethanesulfonic acid
PubChem CID87256026
Molecular FormulaC10H13NO8S2
Molecular Weight339.35 g/mol
Exact Mass339.01
IUPAC Name2-[4-nitro-2-(2-sulfoethyl)phenyl]ethanesulfonic acid
SMILESO=[N+]([O-])c1ccc(CCS(=O)(=O)O)c(CCS(=O)(=O)O)c1
InChIInChI=1S/C10H13NO8S2/c12-11(13)10-2-1-8(3-5-20(14,15)16)9(7-10)4-6-21(17,18)19/h1-2,7H,3-6H2,(H,14,15,16)(H,17,18,19)
InChIKeyJDPCIOJZOQSWBV-UHFFFAOYSA-N
XLogP0.46
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.46
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxy-4-nitrophenyl)propane-1-sulfonic acid
CID 166506499
(2-hydroxy-5-nitrophenyl)methylphosphanium bromide
CID 158775878
2-(4-nitro-2-propylphenyl)ethanamine
CID 152751761
4-[(2,4-dinitrophenyl)methyl]benzenesulfonic acid
CID 23207592
sodium;hydride;(2-methoxycarbonyl-4-nitrophenyl)methanesulfonic acid
CID 173350618
2-(aminomethyl)-4-nitrophenol
CID 2115073
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
(4-nitro-2-propylphenyl)methanamine
CID 152751762
(2,4-dinitrophenyl)methanesulfonyl chloride
CID 18411991
N-[2-(2-hydroxyethyl)-4-nitrophenyl]acetamide
CID 141224369
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045

Frequently Asked Questions

What is the IUPAC name of 2-[4-nitro-2-(2-sulfoethyl)phenyl]ethanesulfonic acid?
The IUPAC name of 2-[4-nitro-2-(2-sulfoethyl)phenyl]ethanesulfonic acid (CID 87256026) is 2-[4-nitro-2-(2-sulfoethyl)phenyl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-nitro-2-(2-sulfoethyl)phenyl]ethanesulfonic acid?
The canonical SMILES for 2-[4-nitro-2-(2-sulfoethyl)phenyl]ethanesulfonic acid is O=[N+]([O-])c1ccc(CCS(=O)(=O)O)c(CCS(=O)(=O)O)c1.
What is the InChIKey of 2-[4-nitro-2-(2-sulfoethyl)phenyl]ethanesulfonic acid?
The InChIKey is JDPCIOJZOQSWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO8S2/c12-11(13)10-2-1-8(3-5-20(14,15)16)9(7-10)4-6-21(17,18)19/h1-2,7H,3-6H2,(H,14,15,16)(H,17,18,19).
What are the key properties of 2-[4-nitro-2-(2-sulfoethyl)phenyl]ethanesulfonic acid?
2-[4-nitro-2-(2-sulfoethyl)phenyl]ethanesulfonic acid has a molecular weight of 339.35 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-nitro-2-(2-sulfoethyl)phenyl]ethanesulfonic acid is sourced from PubChem (CID 87256026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).