2-(3-phenoxyphenyl)-1-phosphonatoethanesulfonate

C14H12O7PS-3 — CID 56947013

IUPAC2-(3-phenoxyphenyl)-1-phosphonatoethanesulfonate
SMILESO=P([O-])([O-])C(Cc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-]
InChIInChI=1S/C14H15O7PS/c15-22(16,17)14(23(18,19)20)10-11-5-4-8-13(9-11)21-12-6-2-1-3-7-12/h1-9,14H,10H2,(H2,15,16,17)(H,18,19,20)/p-3
InChIKeyQZTDQEVQGQAOKB-UHFFFAOYSA-K
MW355.28 g/mol
LogP0.81
Rot. Bonds6

About 2-(3-phenoxyphenyl)-1-phosphonatoethanesulfonate

2-(3-phenoxyphenyl)-1-phosphonatoethanesulfonate (PubChem CID 56947013) has the molecular formula C14H12O7PS-3 and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-(3-phenoxyphenyl)-1-phosphonatoethanesulfonate.

Molecular Properties

Compound Name2-(3-phenoxyphenyl)-1-phosphonatoethanesulfonate
PubChem CID56947013
Molecular FormulaC14H12O7PS-3
Molecular Weight355.28 g/mol
Exact Mass355.01
IUPAC Name2-(3-phenoxyphenyl)-1-phosphonatoethanesulfonate
SMILESO=P([O-])([O-])C(Cc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-]
InChIInChI=1S/C14H15O7PS/c15-22(16,17)14(23(18,19)20)10-11-5-4-8-13(9-11)21-12-6-2-1-3-7-12/h1-9,14H,10H2,(H2,15,16,17)(H,18,19,20)/p-3
InChIKeyQZTDQEVQGQAOKB-UHFFFAOYSA-K
XLogP0.81
TPSA129.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
CID 91934190
tripotassium;1-phosphonato-4-[3-[4-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate
CID 25223966
(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
CID 24748047
1-(2-chloro-2-nitrosoethyl)-3-phenoxybenzene
CID 91092835
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
1-(2-methylbutyl)-3-phenoxybenzene
CID 54097168
(3-phenoxyphenyl) sulfate
CID 59815390
tripotassium;phenoxybenzene;phosphate
CID 160692134
potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate
CID 24783691
diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
CID 10569299
CID 163958367
CID 163958367
(3-phenoxyphenyl)methylphosphane
CID 70930904

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenoxyphenyl)-1-phosphonatoethanesulfonate?
The IUPAC name of 2-(3-phenoxyphenyl)-1-phosphonatoethanesulfonate (CID 56947013) is 2-(3-phenoxyphenyl)-1-phosphonatoethanesulfonate.
What is the SMILES notation for 2-(3-phenoxyphenyl)-1-phosphonatoethanesulfonate?
The canonical SMILES for 2-(3-phenoxyphenyl)-1-phosphonatoethanesulfonate is O=P([O-])([O-])C(Cc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-].
What is the InChIKey of 2-(3-phenoxyphenyl)-1-phosphonatoethanesulfonate?
The InChIKey is QZTDQEVQGQAOKB-UHFFFAOYSA-K. The full InChI is InChI=1S/C14H15O7PS/c15-22(16,17)14(23(18,19)20)10-11-5-4-8-13(9-11)21-12-6-2-1-3-7-12/h1-9,14H,10H2,(H2,15,16,17)(H,18,19,20)/p-3.
What are the key properties of 2-(3-phenoxyphenyl)-1-phosphonatoethanesulfonate?
2-(3-phenoxyphenyl)-1-phosphonatoethanesulfonate has a molecular weight of 355.28 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenoxyphenyl)-1-phosphonatoethanesulfonate is sourced from PubChem (CID 56947013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).