3-(4-nitrophenoxy)propane-1-sulfonic acid

C9H11NO6S — CID 3017110

IUPAC3-(4-nitrophenoxy)propane-1-sulfonic acid
SMILESO=[N+]([O-])c1ccc(OCCCS(=O)(=O)O)cc1
InChIInChI=1S/C9H11NO6S/c11-10(12)8-2-4-9(5-3-8)16-6-1-7-17(13,14)15/h2-5H,1,6-7H2,(H,13,14,15)
InChIKeyAJJHQLACRXQNLK-UHFFFAOYSA-N
MW261.25 g/mol
LogP1.25
Rot. Bonds6

About 3-(4-nitrophenoxy)propane-1-sulfonic acid

3-(4-nitrophenoxy)propane-1-sulfonic acid (PubChem CID 3017110) has the molecular formula C9H11NO6S and a molecular weight of 261.25 g/mol. Its IUPAC name is 3-(4-nitrophenoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-nitrophenoxy)propane-1-sulfonic acid
PubChem CID3017110
Molecular FormulaC9H11NO6S
Molecular Weight261.25 g/mol
Exact Mass261.03
IUPAC Name3-(4-nitrophenoxy)propane-1-sulfonic acid
SMILESO=[N+]([O-])c1ccc(OCCCS(=O)(=O)O)cc1
InChIInChI=1S/C9H11NO6S/c11-10(12)8-2-4-9(5-3-8)16-6-1-7-17(13,14)15/h2-5H,1,6-7H2,(H,13,14,15)
InChIKeyAJJHQLACRXQNLK-UHFFFAOYSA-N
XLogP1.25
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 51.25
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-(4-nitrophenoxy)sulfonylhexane-1-sulfonic acid
CID 172701691
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
8-(4-nitrophenoxy)octyl methanesulfonate
CID 177068019
ethane;3-(4-methylphenoxy)propane-1-sulfonic acid
CID 144670008
3-(4-nitrophenoxy)propanoate
CID 6993075
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
4-[4-(4-nitrophenyl)butoxy]benzenesulfonyl fluoride
CID 125468079
1-nitro-4-octadecoxybenzene
CID 4258205
1-(iodomethoxy)-4-nitrobenzene
CID 70647757
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
2-[2-[2-[2-[3-(4-nitrophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 22975886

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenoxy)propane-1-sulfonic acid?
The IUPAC name of 3-(4-nitrophenoxy)propane-1-sulfonic acid (CID 3017110) is 3-(4-nitrophenoxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(4-nitrophenoxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(4-nitrophenoxy)propane-1-sulfonic acid is O=[N+]([O-])c1ccc(OCCCS(=O)(=O)O)cc1.
What is the InChIKey of 3-(4-nitrophenoxy)propane-1-sulfonic acid?
The InChIKey is AJJHQLACRXQNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO6S/c11-10(12)8-2-4-9(5-3-8)16-6-1-7-17(13,14)15/h2-5H,1,6-7H2,(H,13,14,15).
What are the key properties of 3-(4-nitrophenoxy)propane-1-sulfonic acid?
3-(4-nitrophenoxy)propane-1-sulfonic acid has a molecular weight of 261.25 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenoxy)propane-1-sulfonic acid is sourced from PubChem (CID 3017110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).