bis[4-(2-hydroxyphenyl)sulfinylbutoxy]-oxophosphanium

C20H26O7PS2+ — CID 57023847

IUPACbis[4-(2-hydroxyphenyl)sulfinylbutoxy]-oxophosphanium
SMILESO=[P+](OCCCCS(=O)c1ccccc1O)OCCCCS(=O)c1ccccc1O
InChIInChI=1S/C20H25O7PS2/c21-17-9-1-3-11-19(17)29(24)15-7-5-13-26-28(23)27-14-6-8-16-30(25)20-12-4-2-10-18(20)22/h1-4,9-12H,5-8,13-16H2,(H-,21,22)/p+1
InChIKeyNYBJYTDJINBIOO-UHFFFAOYSA-O
MW473.53 g/mol
LogP4.26
Rot. Bonds14

About bis[4-(2-hydroxyphenyl)sulfinylbutoxy]-oxophosphanium

bis[4-(2-hydroxyphenyl)sulfinylbutoxy]-oxophosphanium (PubChem CID 57023847) has the molecular formula C20H26O7PS2+ and a molecular weight of 473.53 g/mol. Its IUPAC name is bis[4-(2-hydroxyphenyl)sulfinylbutoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[4-(2-hydroxyphenyl)sulfinylbutoxy]-oxophosphanium
PubChem CID57023847
Molecular FormulaC20H26O7PS2+
Molecular Weight473.53 g/mol
Exact Mass473.09
IUPAC Namebis[4-(2-hydroxyphenyl)sulfinylbutoxy]-oxophosphanium
SMILESO=[P+](OCCCCS(=O)c1ccccc1O)OCCCCS(=O)c1ccccc1O
InChIInChI=1S/C20H25O7PS2/c21-17-9-1-3-11-19(17)29(24)15-7-5-13-26-28(23)27-14-6-8-16-30(25)20-12-4-2-10-18(20)22/h1-4,9-12H,5-8,13-16H2,(H-,21,22)/p+1
InChIKeyNYBJYTDJINBIOO-UHFFFAOYSA-O
XLogP4.26
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 588406
3-(2-hydroxyphenyl)sulfinylpropanoic acid
CID 84680335
2-[(R)-benzylsulfinyl]phenol
CID 139142856
2-[(E)-but-2-enyl]sulfinylphenol
CID 5364817
3-(4-methoxybutylsulfinyl)-2-methylaniline
CID 104651008
5-(2-methoxyphenyl)sulfinylpentanoic acid
CID 61290365
2-(4-methoxybutylsulfinyl)-6-methylaniline
CID 104651016
2-[(S)-propan-2-ylsulfinyl]phenol
CID 92860046
2-(4-phenylbutylsulfinyl)benzoic acid
CID 114334376
3-hexylsulfinylnaphthalen-1-ol
CID 91900118
2-[3-(2-fluorophenyl)sulfinylpropoxy]aniline
CID 61302417
6-(benzenesulfinyl)hexylsulfinylbenzene
CID 15525512

Frequently Asked Questions

What is the IUPAC name of bis[4-(2-hydroxyphenyl)sulfinylbutoxy]-oxophosphanium?
The IUPAC name of bis[4-(2-hydroxyphenyl)sulfinylbutoxy]-oxophosphanium (CID 57023847) is bis[4-(2-hydroxyphenyl)sulfinylbutoxy]-oxophosphanium.
What is the SMILES notation for bis[4-(2-hydroxyphenyl)sulfinylbutoxy]-oxophosphanium?
The canonical SMILES for bis[4-(2-hydroxyphenyl)sulfinylbutoxy]-oxophosphanium is O=[P+](OCCCCS(=O)c1ccccc1O)OCCCCS(=O)c1ccccc1O.
What is the InChIKey of bis[4-(2-hydroxyphenyl)sulfinylbutoxy]-oxophosphanium?
The InChIKey is NYBJYTDJINBIOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25O7PS2/c21-17-9-1-3-11-19(17)29(24)15-7-5-13-26-28(23)27-14-6-8-16-30(25)20-12-4-2-10-18(20)22/h1-4,9-12H,5-8,13-16H2,(H-,21,22)/p+1.
What are the key properties of bis[4-(2-hydroxyphenyl)sulfinylbutoxy]-oxophosphanium?
bis[4-(2-hydroxyphenyl)sulfinylbutoxy]-oxophosphanium has a molecular weight of 473.53 g/mol, XLogP of 4.26, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-hydroxyphenyl)sulfinylbutoxy]-oxophosphanium is sourced from PubChem (CID 57023847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).