3-[4-(hydroxymethyl)-2-nitrophenoxy]propane-1-sulfonic acid

C10H13NO7S — CID 58163388

IUPAC3-[4-(hydroxymethyl)-2-nitrophenoxy]propane-1-sulfonic acid
SMILESO=[N+]([O-])c1cc(CO)ccc1OCCCS(=O)(=O)O
InChIInChI=1S/C10H13NO7S/c12-7-8-2-3-10(9(6-8)11(13)14)18-4-1-5-19(15,16)17/h2-3,6,12H,1,4-5,7H2,(H,15,16,17)
InChIKeyKEHYHRLCWDVOJY-UHFFFAOYSA-N
MW291.28 g/mol
LogP0.74
Rot. Bonds7

About 3-[4-(hydroxymethyl)-2-nitrophenoxy]propane-1-sulfonic acid

3-[4-(hydroxymethyl)-2-nitrophenoxy]propane-1-sulfonic acid (PubChem CID 58163388) has the molecular formula C10H13NO7S and a molecular weight of 291.28 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-2-nitrophenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-2-nitrophenoxy]propane-1-sulfonic acid
PubChem CID58163388
Molecular FormulaC10H13NO7S
Molecular Weight291.28 g/mol
Exact Mass291.04
IUPAC Name3-[4-(hydroxymethyl)-2-nitrophenoxy]propane-1-sulfonic acid
SMILESO=[N+]([O-])c1cc(CO)ccc1OCCCS(=O)(=O)O
InChIInChI=1S/C10H13NO7S/c12-7-8-2-3-10(9(6-8)11(13)14)18-4-1-5-19(15,16)17/h2-3,6,12H,1,4-5,7H2,(H,15,16,17)
InChIKeyKEHYHRLCWDVOJY-UHFFFAOYSA-N
XLogP0.74
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol
CID 113473745
[3-nitro-4-(2-phenylethoxy)phenyl]methanol
CID 29003909
[3-nitro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanol
CID 116616347
[4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol
CID 103034156
5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65256243
4-(2-nitrophenoxy)butane-1-sulfonic acid
CID 18954140
[3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol
CID 63773650
1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol
CID 63929267
[4-[(3,5-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 105404109
[4-[(E)-3-chloroprop-2-enoxy]-3-nitrophenyl]methanol
CID 43137779
[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 82917501
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-2-nitrophenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[4-(hydroxymethyl)-2-nitrophenoxy]propane-1-sulfonic acid (CID 58163388) is 3-[4-(hydroxymethyl)-2-nitrophenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(hydroxymethyl)-2-nitrophenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-(hydroxymethyl)-2-nitrophenoxy]propane-1-sulfonic acid is O=[N+]([O-])c1cc(CO)ccc1OCCCS(=O)(=O)O.
What is the InChIKey of 3-[4-(hydroxymethyl)-2-nitrophenoxy]propane-1-sulfonic acid?
The InChIKey is KEHYHRLCWDVOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO7S/c12-7-8-2-3-10(9(6-8)11(13)14)18-4-1-5-19(15,16)17/h2-3,6,12H,1,4-5,7H2,(H,15,16,17).
What are the key properties of 3-[4-(hydroxymethyl)-2-nitrophenoxy]propane-1-sulfonic acid?
3-[4-(hydroxymethyl)-2-nitrophenoxy]propane-1-sulfonic acid has a molecular weight of 291.28 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-2-nitrophenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 58163388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).