3-[2-[butoxy(hydroxy)phosphoryl]phenoxy]propane-1-sulfonic acid

C13H21O7PS — CID 118860040

IUPAC3-[2-[butoxy(hydroxy)phosphoryl]phenoxy]propane-1-sulfonic acid
SMILESCCCCOP(=O)(O)c1ccccc1OCCCS(=O)(=O)O
InChIInChI=1S/C13H21O7PS/c1-2-3-10-20-21(14,15)13-8-5-4-7-12(13)19-9-6-11-22(16,17)18/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,14,15)(H,16,17,18)
InChIKeyUXQJGELEZUKEAY-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.97
Rot. Bonds10

About 3-[2-[butoxy(hydroxy)phosphoryl]phenoxy]propane-1-sulfonic acid

3-[2-[butoxy(hydroxy)phosphoryl]phenoxy]propane-1-sulfonic acid (PubChem CID 118860040) has the molecular formula C13H21O7PS and a molecular weight of 352.35 g/mol. Its IUPAC name is 3-[2-[butoxy(hydroxy)phosphoryl]phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[butoxy(hydroxy)phosphoryl]phenoxy]propane-1-sulfonic acid
PubChem CID118860040
Molecular FormulaC13H21O7PS
Molecular Weight352.35 g/mol
Exact Mass352.07
IUPAC Name3-[2-[butoxy(hydroxy)phosphoryl]phenoxy]propane-1-sulfonic acid
SMILESCCCCOP(=O)(O)c1ccccc1OCCCS(=O)(=O)O
InChIInChI=1S/C13H21O7PS/c1-2-3-10-20-21(14,15)13-8-5-4-7-12(13)19-9-6-11-22(16,17)18/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,14,15)(H,16,17,18)
InChIKeyUXQJGELEZUKEAY-UHFFFAOYSA-N
XLogP1.97
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid
CID 139975263
9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid
CID 139975240
2-butoxybenzenesulfonic acid
CID 22564598
3-(2-formylphenoxy)propane-1-sulfonic acid
CID 14946404
butoxy-(2,3-dipropylphenyl)phosphinic acid
CID 87674111
3-(2,3-diheptylphenoxy)propane-1-sulfonic acid
CID 101315499
(2-tetradecoxyphenyl) dihydrogen phosphate
CID 23178967
4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
4-(2-aminophenoxy)butane-1-sulfonic acid
CID 18954137
methyl-(2-octadecoxyphenoxy)phosphinic acid
CID 139804510
3-(2,6-dioctylphenoxy)propane-1-sulfonic acid
CID 101315661
biphenylene;bis(dibutyl hydrogen phosphate)
CID 87094154

Frequently Asked Questions

What is the IUPAC name of 3-[2-[butoxy(hydroxy)phosphoryl]phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[butoxy(hydroxy)phosphoryl]phenoxy]propane-1-sulfonic acid (CID 118860040) is 3-[2-[butoxy(hydroxy)phosphoryl]phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[butoxy(hydroxy)phosphoryl]phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[butoxy(hydroxy)phosphoryl]phenoxy]propane-1-sulfonic acid is CCCCOP(=O)(O)c1ccccc1OCCCS(=O)(=O)O.
What is the InChIKey of 3-[2-[butoxy(hydroxy)phosphoryl]phenoxy]propane-1-sulfonic acid?
The InChIKey is UXQJGELEZUKEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O7PS/c1-2-3-10-20-21(14,15)13-8-5-4-7-12(13)19-9-6-11-22(16,17)18/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,14,15)(H,16,17,18).
What are the key properties of 3-[2-[butoxy(hydroxy)phosphoryl]phenoxy]propane-1-sulfonic acid?
3-[2-[butoxy(hydroxy)phosphoryl]phenoxy]propane-1-sulfonic acid has a molecular weight of 352.35 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[butoxy(hydroxy)phosphoryl]phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 118860040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).