4-(2-nitrophenoxy)butane-1-sulfonic acid

C10H13NO6S — CID 18954140

IUPAC4-(2-nitrophenoxy)butane-1-sulfonic acid
SMILESO=[N+]([O-])c1ccccc1OCCCCS(=O)(=O)O
InChIInChI=1S/C10H13NO6S/c12-11(13)9-5-1-2-6-10(9)17-7-3-4-8-18(14,15)16/h1-2,5-6H,3-4,7-8H2,(H,14,15,16)
InChIKeyCIUUXHJICYGFON-UHFFFAOYSA-N
MW275.28 g/mol
LogP1.64
Rot. Bonds7

About 4-(2-nitrophenoxy)butane-1-sulfonic acid

4-(2-nitrophenoxy)butane-1-sulfonic acid (PubChem CID 18954140) has the molecular formula C10H13NO6S and a molecular weight of 275.28 g/mol. Its IUPAC name is 4-(2-nitrophenoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2-nitrophenoxy)butane-1-sulfonic acid
PubChem CID18954140
Molecular FormulaC10H13NO6S
Molecular Weight275.28 g/mol
Exact Mass275.05
IUPAC Name4-(2-nitrophenoxy)butane-1-sulfonic acid
SMILESO=[N+]([O-])c1ccccc1OCCCCS(=O)(=O)O
InChIInChI=1S/C10H13NO6S/c12-11(13)9-5-1-2-6-10(9)17-7-3-4-8-18(14,15)16/h1-2,5-6H,3-4,7-8H2,(H,14,15,16)
InChIKeyCIUUXHJICYGFON-UHFFFAOYSA-N
XLogP1.64
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.64
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

3-(2-nitrophenoxy)propan-1-ol
CID 18791292
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
11-(2-nitrophenoxy)undecan-1-amine
CID 25180908
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
5-(2-nitrophenoxy)pentanenitrile
CID 60645555
1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene
CID 2899468
2-hydroxyethyl-[6-(2-nitrophenoxy)hexyl]azanium
CID 2249773
5-(2-nitrophenoxy)pentanehydrazide
CID 63576866
trimethyl-[3-(2-nitrophenoxy)propyl]azanium
CID 57430028
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
4-[4-(2-nitrophenoxy)butoxy]quinazoline
CID 3790434
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitrophenoxy)butane-1-sulfonic acid?
The IUPAC name of 4-(2-nitrophenoxy)butane-1-sulfonic acid (CID 18954140) is 4-(2-nitrophenoxy)butane-1-sulfonic acid.
What is the SMILES notation for 4-(2-nitrophenoxy)butane-1-sulfonic acid?
The canonical SMILES for 4-(2-nitrophenoxy)butane-1-sulfonic acid is O=[N+]([O-])c1ccccc1OCCCCS(=O)(=O)O.
What is the InChIKey of 4-(2-nitrophenoxy)butane-1-sulfonic acid?
The InChIKey is CIUUXHJICYGFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO6S/c12-11(13)9-5-1-2-6-10(9)17-7-3-4-8-18(14,15)16/h1-2,5-6H,3-4,7-8H2,(H,14,15,16).
What are the key properties of 4-(2-nitrophenoxy)butane-1-sulfonic acid?
4-(2-nitrophenoxy)butane-1-sulfonic acid has a molecular weight of 275.28 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrophenoxy)butane-1-sulfonic acid is sourced from PubChem (CID 18954140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).