[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium

C20H25O7PS — CID 87171992

IUPAC[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium
SMILESCC(C)(C)c1ccc(Oc2cccc(CCCC(O[P+](=O)[O-])S(=O)(=O)O)c2)cc1
InChIInChI=1S/C20H25O7PS/c1-20(2,3)16-10-12-17(13-11-16)26-18-8-4-6-15(14-18)7-5-9-19(27-28(21)22)29(23,24)25/h4,6,8,10-14,19H,5,7,9H2,1-3H3,(H,23,24,25)
InChIKeySQYZXTCAIGEBLY-UHFFFAOYSA-N
MW440.45 g/mol
LogP4.35
Rot. Bonds9

About [4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium

[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium (PubChem CID 87171992) has the molecular formula C20H25O7PS and a molecular weight of 440.45 g/mol. Its IUPAC name is [4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium.

Molecular Properties

Compound Name[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium
PubChem CID87171992
Molecular FormulaC20H25O7PS
Molecular Weight440.45 g/mol
Exact Mass440.11
IUPAC Name[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium
SMILESCC(C)(C)c1ccc(Oc2cccc(CCCC(O[P+](=O)[O-])S(=O)(=O)O)c2)cc1
InChIInChI=1S/C20H25O7PS/c1-20(2,3)16-10-12-17(13-11-16)26-18-8-4-6-15(14-18)7-5-9-19(27-28(21)22)29(23,24)25/h4,6,8,10-14,19H,5,7,9H2,1-3H3,(H,23,24,25)
InChIKeySQYZXTCAIGEBLY-UHFFFAOYSA-N
XLogP4.35
TPSA112.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 54.35
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

bis[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxophosphanium
CID 87689419
tripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007735
[4-[4-(4-methylphenyl)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium
CID 87171981
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
4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
CID 91934190
sodium 4-(3-octylphenoxy)-2-sulfophenolate
CID 101293860
sodium 2-sulfo-4-(3-tridecylphenoxy)phenolate
CID 101296511
1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid
CID 10744873
sodium 2-sulfo-5-(3-undecylphenoxy)phenolate
CID 101295577
1-(5-fluoro-4-methylpentyl)-3-phenoxybenzene
CID 151721910
1-tert-butyl-3-(4-tert-butylphenoxy)benzene
CID 58542650

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium?
The IUPAC name of [4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium (CID 87171992) is [4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium.
What is the SMILES notation for [4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium?
The canonical SMILES for [4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium is CC(C)(C)c1ccc(Oc2cccc(CCCC(O[P+](=O)[O-])S(=O)(=O)O)c2)cc1.
What is the InChIKey of [4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium?
The InChIKey is SQYZXTCAIGEBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25O7PS/c1-20(2,3)16-10-12-17(13-11-16)26-18-8-4-6-15(14-18)7-5-9-19(27-28(21)22)29(23,24)25/h4,6,8,10-14,19H,5,7,9H2,1-3H3,(H,23,24,25).
What are the key properties of [4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium?
[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium has a molecular weight of 440.45 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium is sourced from PubChem (CID 87171992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).