4-[3-(2-butylphenoxy)phenyl]-1-diethoxyphosphorylbutane-1-sulfonic acid

C24H35O7PS — CID 10553381

IUPAC4-[3-(2-butylphenoxy)phenyl]-1-diethoxyphosphorylbutane-1-sulfonic acid
SMILESCCCCc1ccccc1Oc1cccc(CCCC(P(=O)(OCC)OCC)S(=O)(=O)O)c1
InChIInChI=1S/C24H35O7PS/c1-4-7-14-21-15-8-9-17-23(21)31-22-16-10-12-20(19-22)13-11-18-24(33(26,27)28)32(25,29-5-2)30-6-3/h8-10,12,15-17,19,24H,4-7,11,13-14,18H2,1-3H3,(H,26,27,28)
InChIKeyZDJNAVIFIFCOTF-UHFFFAOYSA-N
MW498.58 g/mol
LogP6.62
Rot. Bonds15

About 4-[3-(2-butylphenoxy)phenyl]-1-diethoxyphosphorylbutane-1-sulfonic acid

4-[3-(2-butylphenoxy)phenyl]-1-diethoxyphosphorylbutane-1-sulfonic acid (PubChem CID 10553381) has the molecular formula C24H35O7PS and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-[3-(2-butylphenoxy)phenyl]-1-diethoxyphosphorylbutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[3-(2-butylphenoxy)phenyl]-1-diethoxyphosphorylbutane-1-sulfonic acid
PubChem CID10553381
Molecular FormulaC24H35O7PS
Molecular Weight498.58 g/mol
Exact Mass498.18
IUPAC Name4-[3-(2-butylphenoxy)phenyl]-1-diethoxyphosphorylbutane-1-sulfonic acid
SMILESCCCCc1ccccc1Oc1cccc(CCCC(P(=O)(OCC)OCC)S(=O)(=O)O)c1
InChIInChI=1S/C24H35O7PS/c1-4-7-14-21-15-8-9-17-23(21)31-22-16-10-12-20(19-22)13-11-18-24(33(26,27)28)32(25,29-5-2)30-6-3/h8-10,12,15-17,19,24H,4-7,11,13-14,18H2,1-3H3,(H,26,27,28)
InChIKeyZDJNAVIFIFCOTF-UHFFFAOYSA-N
XLogP6.62
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid
CID 10744873
cyclohexyl 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonate
CID 10770111
(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
CID 24748047
1-benzyl-2-(3-pentylphenoxy)benzene
CID 58062192
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
potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate
CID 24783691
tripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007735
2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid
CID 101303574
sodium 2-(3-heptylphenoxy)-6-sulfophenolate
CID 101291825
sodium 2-sulfo-4-(2-tridecylphenoxy)phenolate
CID 101296509
potassium 3-(3-dodecylphenoxy)-2-sulfophenolate
CID 101296182

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-butylphenoxy)phenyl]-1-diethoxyphosphorylbutane-1-sulfonic acid?
The IUPAC name of 4-[3-(2-butylphenoxy)phenyl]-1-diethoxyphosphorylbutane-1-sulfonic acid (CID 10553381) is 4-[3-(2-butylphenoxy)phenyl]-1-diethoxyphosphorylbutane-1-sulfonic acid.
What is the SMILES notation for 4-[3-(2-butylphenoxy)phenyl]-1-diethoxyphosphorylbutane-1-sulfonic acid?
The canonical SMILES for 4-[3-(2-butylphenoxy)phenyl]-1-diethoxyphosphorylbutane-1-sulfonic acid is CCCCc1ccccc1Oc1cccc(CCCC(P(=O)(OCC)OCC)S(=O)(=O)O)c1.
What is the InChIKey of 4-[3-(2-butylphenoxy)phenyl]-1-diethoxyphosphorylbutane-1-sulfonic acid?
The InChIKey is ZDJNAVIFIFCOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35O7PS/c1-4-7-14-21-15-8-9-17-23(21)31-22-16-10-12-20(19-22)13-11-18-24(33(26,27)28)32(25,29-5-2)30-6-3/h8-10,12,15-17,19,24H,4-7,11,13-14,18H2,1-3H3,(H,26,27,28).
What are the key properties of 4-[3-(2-butylphenoxy)phenyl]-1-diethoxyphosphorylbutane-1-sulfonic acid?
4-[3-(2-butylphenoxy)phenyl]-1-diethoxyphosphorylbutane-1-sulfonic acid has a molecular weight of 498.58 g/mol, XLogP of 6.62, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-butylphenoxy)phenyl]-1-diethoxyphosphorylbutane-1-sulfonic acid is sourced from PubChem (CID 10553381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).