(4-methylsulfonylphenyl)methanol;bis(tetrabutylazanium);sulfate

C40H82N2O7S2 — CID 175503749

IUPAC(4-methylsulfonylphenyl)methanol;bis(tetrabutylazanium);sulfate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CS(=O)(=O)c1ccc(CO)cc1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C16H36N.C8H10O3S.H2O4S/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-12(10,11)8-4-2-7(6-9)3-5-8;1-5(2,3)4/h2*5-16H2,1-4H3;2-5,9H,6H2,1H3;(H2,1,2,3,4)/q2*+1;;/p-2
InChIKeyLDUOHQGBFOVPCT-UHFFFAOYSA-L
MW767.24 g/mol
LogP9.25
Rot. Bonds26

About (4-methylsulfonylphenyl)methanol;bis(tetrabutylazanium);sulfate

(4-methylsulfonylphenyl)methanol;bis(tetrabutylazanium);sulfate (PubChem CID 175503749) has the molecular formula C40H82N2O7S2 and a molecular weight of 767.24 g/mol. Its IUPAC name is (4-methylsulfonylphenyl)methanol;bis(tetrabutylazanium);sulfate.

Molecular Properties

Compound Name(4-methylsulfonylphenyl)methanol;bis(tetrabutylazanium);sulfate
PubChem CID175503749
Molecular FormulaC40H82N2O7S2
Molecular Weight767.24 g/mol
Exact Mass766.56
IUPAC Name(4-methylsulfonylphenyl)methanol;bis(tetrabutylazanium);sulfate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CS(=O)(=O)c1ccc(CO)cc1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C16H36N.C8H10O3S.H2O4S/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-12(10,11)8-4-2-7(6-9)3-5-8;1-5(2,3)4/h2*5-16H2,1-4H3;2-5,9H,6H2,1H3;(H2,1,2,3,4)/q2*+1;;/p-2
InChIKeyLDUOHQGBFOVPCT-UHFFFAOYSA-L
XLogP9.25
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.24
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methylsulfonylphenyl)sulfanylphenyl]methanol
CID 63836085
hydrogen sulfate;tetrabutylazanium
CID 520578
1-(2-methylidenehexyl)-4-methylsulfonylbenzene
CID 102108098
N-butyl-2-(4-methylsulfonylphenyl)acetamide
CID 110771261
bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate
CID 139970602
butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198
1-ethyl-4-methylsulfonylbenzene
CID 143759723
2-amino-3-(4-hydroxyphenyl)propanoic acid;bis(tetrabutylazanium);sulfate
CID 175185916
2-(4-fluorophenyl)ethanol;sulfuric acid;tetrabutylazanium
CID 175503774
4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid
CID 166731783
hydrogen sulfate;hydroxy sulfate;pentakis(tetrabutylazanium);sulfate
CID 11115952
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylphenyl)methanol;bis(tetrabutylazanium);sulfate?
The IUPAC name of (4-methylsulfonylphenyl)methanol;bis(tetrabutylazanium);sulfate (CID 175503749) is (4-methylsulfonylphenyl)methanol;bis(tetrabutylazanium);sulfate.
What is the SMILES notation for (4-methylsulfonylphenyl)methanol;bis(tetrabutylazanium);sulfate?
The canonical SMILES for (4-methylsulfonylphenyl)methanol;bis(tetrabutylazanium);sulfate is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CS(=O)(=O)c1ccc(CO)cc1.O=S(=O)([O-])[O-].
What is the InChIKey of (4-methylsulfonylphenyl)methanol;bis(tetrabutylazanium);sulfate?
The InChIKey is LDUOHQGBFOVPCT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H36N.C8H10O3S.H2O4S/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-12(10,11)8-4-2-7(6-9)3-5-8;1-5(2,3)4/h2*5-16H2,1-4H3;2-5,9H,6H2,1H3;(H2,1,2,3,4)/q2*+1;;/p-2.
What are the key properties of (4-methylsulfonylphenyl)methanol;bis(tetrabutylazanium);sulfate?
(4-methylsulfonylphenyl)methanol;bis(tetrabutylazanium);sulfate has a molecular weight of 767.24 g/mol, XLogP of 9.25, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylphenyl)methanol;bis(tetrabutylazanium);sulfate is sourced from PubChem (CID 175503749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).