tributyl-[(E)-2-(4-hydroxyphenyl)ethenyl]sulfonyloxyazanium

C20H34NO4S+ — CID 53374620

IUPACtributyl-[(E)-2-(4-hydroxyphenyl)ethenyl]sulfonyloxyazanium
SMILESCCCC[N+](CCCC)(CCCC)OS(=O)(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C20H33NO4S/c1-4-7-15-21(16-8-5-2,17-9-6-3)25-26(23,24)18-14-19-10-12-20(22)13-11-19/h10-14,18H,4-9,15-17H2,1-3H3/p+1/b18-14+
InChIKeyPIWSDIWRSBMFFC-NBVRZTHBSA-O
MW384.56 g/mol
LogP4.84
Rot. Bonds13

About tributyl-[(E)-2-(4-hydroxyphenyl)ethenyl]sulfonyloxyazanium

tributyl-[(E)-2-(4-hydroxyphenyl)ethenyl]sulfonyloxyazanium (PubChem CID 53374620) has the molecular formula C20H34NO4S+ and a molecular weight of 384.56 g/mol. Its IUPAC name is tributyl-[(E)-2-(4-hydroxyphenyl)ethenyl]sulfonyloxyazanium.

Molecular Properties

Compound Nametributyl-[(E)-2-(4-hydroxyphenyl)ethenyl]sulfonyloxyazanium
PubChem CID53374620
Molecular FormulaC20H34NO4S+
Molecular Weight384.56 g/mol
Exact Mass384.22
IUPAC Nametributyl-[(E)-2-(4-hydroxyphenyl)ethenyl]sulfonyloxyazanium
SMILESCCCC[N+](CCCC)(CCCC)OS(=O)(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C20H33NO4S/c1-4-7-15-21(16-8-5-2,17-9-6-3)25-26(23,24)18-14-19-10-12-20(22)13-11-19/h10-14,18H,4-9,15-17H2,1-3H3/p+1/b18-14+
InChIKeyPIWSDIWRSBMFFC-NBVRZTHBSA-O
XLogP4.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-hydroxyphenyl)ethenesulfonate
CID 123963649
acetic acid;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;octanethioic S-acid
CID 175188327
2-phenylethenesulfonate;tetraoctylazanium
CID 118874939
4-(2-bromoethenyl)phenol;dodecanoic acid
CID 174566779
2-(4-hydroxyphenyl)ethenyl tetradecanoate
CID 6710065
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
sodium;hydride;propyl 2-phenylethenesulfonate
CID 174467762
4-[(1E,5E)-undeca-1,5-dienyl]phenol
CID 141405483
1,4-bis(2-ethylsulfonylethenyl)benzene
CID 57028343
[(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate
CID 141473450
4-[(E)-pent-1-enyl]phenol
CID 15576502
N-butyl-3-(4-hydroxyphenyl)prop-2-enamide
CID 56978455

Frequently Asked Questions

What is the IUPAC name of tributyl-[(E)-2-(4-hydroxyphenyl)ethenyl]sulfonyloxyazanium?
The IUPAC name of tributyl-[(E)-2-(4-hydroxyphenyl)ethenyl]sulfonyloxyazanium (CID 53374620) is tributyl-[(E)-2-(4-hydroxyphenyl)ethenyl]sulfonyloxyazanium.
What is the SMILES notation for tributyl-[(E)-2-(4-hydroxyphenyl)ethenyl]sulfonyloxyazanium?
The canonical SMILES for tributyl-[(E)-2-(4-hydroxyphenyl)ethenyl]sulfonyloxyazanium is CCCC[N+](CCCC)(CCCC)OS(=O)(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of tributyl-[(E)-2-(4-hydroxyphenyl)ethenyl]sulfonyloxyazanium?
The InChIKey is PIWSDIWRSBMFFC-NBVRZTHBSA-O. The full InChI is InChI=1S/C20H33NO4S/c1-4-7-15-21(16-8-5-2,17-9-6-3)25-26(23,24)18-14-19-10-12-20(22)13-11-19/h10-14,18H,4-9,15-17H2,1-3H3/p+1/b18-14+.
What are the key properties of tributyl-[(E)-2-(4-hydroxyphenyl)ethenyl]sulfonyloxyazanium?
tributyl-[(E)-2-(4-hydroxyphenyl)ethenyl]sulfonyloxyazanium has a molecular weight of 384.56 g/mol, XLogP of 4.84, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(E)-2-(4-hydroxyphenyl)ethenyl]sulfonyloxyazanium is sourced from PubChem (CID 53374620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).