2-hydroxyethyl 4-nitrobenzenesulfonate

C8H9NO6S — CID 87287801

IUPAC2-hydroxyethyl 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OCCO)cc1
InChIInChI=1S/C8H9NO6S/c10-5-6-15-16(13,14)8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2
InChIKeyDKXFXNNQAJZBTM-UHFFFAOYSA-N
MW247.23 g/mol
LogP0.29
Rot. Bonds5

About 2-hydroxyethyl 4-nitrobenzenesulfonate

2-hydroxyethyl 4-nitrobenzenesulfonate (PubChem CID 87287801) has the molecular formula C8H9NO6S and a molecular weight of 247.23 g/mol. Its IUPAC name is 2-hydroxyethyl 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name2-hydroxyethyl 4-nitrobenzenesulfonate
PubChem CID87287801
Molecular FormulaC8H9NO6S
Molecular Weight247.23 g/mol
Exact Mass247.02
IUPAC Name2-hydroxyethyl 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OCCO)cc1
InChIInChI=1S/C8H9NO6S/c10-5-6-15-16(13,14)8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2
InChIKeyDKXFXNNQAJZBTM-UHFFFAOYSA-N
XLogP0.29
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 50.29
H-Bond Donors ≤ 51
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_1', 'substructure': 'N/A'}

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Related Compounds

but-3-enyl 4-nitrobenzenesulfonate
CID 11334370
4-methylpent-4-enyl 4-nitrobenzenesulfonate
CID 131850679
2-hydroxyethyl 4-fluorobenzenesulfonate
CID 87089418
3-thiocyanatopropyl 4-nitrobenzenesulfonate
CID 102233867
4-chloropentyl 4-nitrobenzenesulfonate
CID 121221877
2-hydroxyethyl 4-tert-butylbenzenesulfonate
CID 169441339
2-[(1R)-cyclooct-4-en-1-yl]oxyethyl 4-nitrobenzenesulfonate
CID 123624945
2-thiophen-2-ylethyl 4-nitrobenzenesulfonate
CID 59356725
2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-nitrobenzenesulfonate
CID 138731853
[(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate
CID 86731320
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
2-(4-nitrophenyl)sulfanyloxyethanol
CID 71051820

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-nitrobenzenesulfonate?
The IUPAC name of 2-hydroxyethyl 4-nitrobenzenesulfonate (CID 87287801) is 2-hydroxyethyl 4-nitrobenzenesulfonate.
What is the SMILES notation for 2-hydroxyethyl 4-nitrobenzenesulfonate?
The canonical SMILES for 2-hydroxyethyl 4-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(S(=O)(=O)OCCO)cc1.
What is the InChIKey of 2-hydroxyethyl 4-nitrobenzenesulfonate?
The InChIKey is DKXFXNNQAJZBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO6S/c10-5-6-15-16(13,14)8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2.
What are the key properties of 2-hydroxyethyl 4-nitrobenzenesulfonate?
2-hydroxyethyl 4-nitrobenzenesulfonate has a molecular weight of 247.23 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-nitrobenzenesulfonate is sourced from PubChem (CID 87287801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).