1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid

C26H31O8PS — CID 10744873

IUPAC1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid
SMILESCCOP(=O)(OCC)C(CCCc1cccc(Oc2ccccc2Oc2ccccc2)c1)S(=O)(=O)O
InChIInChI=1S/C26H31O8PS/c1-3-31-35(27,32-4-2)26(36(28,29)30)19-11-13-21-12-10-16-23(20-21)34-25-18-9-8-17-24(25)33-22-14-6-5-7-15-22/h5-10,12,14-18,20,26H,3-4,11,13,19H2,1-2H3,(H,28,29,30)
InChIKeyXCTQVNVFEIJTOG-UHFFFAOYSA-N
MW534.57 g/mol
LogP7.07
Rot. Bonds14

About 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid

1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid (PubChem CID 10744873) has the molecular formula C26H31O8PS and a molecular weight of 534.57 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid.

Molecular Properties

Compound Name1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid
PubChem CID10744873
Molecular FormulaC26H31O8PS
Molecular Weight534.57 g/mol
Exact Mass534.15
IUPAC Name1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid
SMILESCCOP(=O)(OCC)C(CCCc1cccc(Oc2ccccc2Oc2ccccc2)c1)S(=O)(=O)O
InChIInChI=1S/C26H31O8PS/c1-3-31-35(27,32-4-2)26(36(28,29)30)19-11-13-21-12-10-16-23(20-21)34-25-18-9-8-17-24(25)33-22-14-6-5-7-15-22/h5-10,12,14-18,20,26H,3-4,11,13,19H2,1-2H3,(H,28,29,30)
InChIKeyXCTQVNVFEIJTOG-UHFFFAOYSA-N
XLogP7.07
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 57.07
H-Bond Donors ≤ 51
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-(2-butylphenoxy)phenyl]-1-diethoxyphosphorylbutane-1-sulfonic acid
CID 10553381
cyclohexyl 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonate
CID 10770111
(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
CID 24748047
CID 173007672
CID 173007672
(1S)-1-[bis[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid
CID 11274355
tripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007735
potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate
CID 24783691
4,4-bis(diethoxyphosphoryl)butylbenzene
CID 10150860
4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
CID 91934190
1-diethoxyphosphoryl-3-phenylpropan-1-ol
CID 12930490
[2-[3-[[butyl(ethoxy)phosphoryl]oxymethyl]phenoxy]phenyl] trifluoromethanesulfonate
CID 134977518
1-(5-fluoro-4-methylpentyl)-3-phenoxybenzene
CID 151721910

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid?
The IUPAC name of 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid (CID 10744873) is 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid.
What is the SMILES notation for 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid?
The canonical SMILES for 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid is CCOP(=O)(OCC)C(CCCc1cccc(Oc2ccccc2Oc2ccccc2)c1)S(=O)(=O)O.
What is the InChIKey of 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid?
The InChIKey is XCTQVNVFEIJTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31O8PS/c1-3-31-35(27,32-4-2)26(36(28,29)30)19-11-13-21-12-10-16-23(20-21)34-25-18-9-8-17-24(25)33-22-14-6-5-7-15-22/h5-10,12,14-18,20,26H,3-4,11,13,19H2,1-2H3,(H,28,29,30).
What are the key properties of 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid?
1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid has a molecular weight of 534.57 g/mol, XLogP of 7.07, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid is sourced from PubChem (CID 10744873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).