benzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate

C24H34O5S2 — CID 159733271

IUPACbenzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate
SMILESCC1CCC(C(C)C)C(OS(=O)(=O)[O-])C1.C[S+](Cc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C14H14OS.C10H20O4S/c1-16(11-12-5-3-2-4-6-12)14-9-7-13(15)8-10-14;1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h2-10H,11H2,1H3;7-10H,4-6H2,1-3H3,(H,11,12,13)
InChIKeyNBMVZVKAAPBBHO-UHFFFAOYSA-N
MW466.67 g/mol
LogP5.12
Rot. Bonds6

About benzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate

benzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate (PubChem CID 159733271) has the molecular formula C24H34O5S2 and a molecular weight of 466.67 g/mol. Its IUPAC name is benzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate.

Molecular Properties

Compound Namebenzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate
PubChem CID159733271
Molecular FormulaC24H34O5S2
Molecular Weight466.67 g/mol
Exact Mass466.18
IUPAC Namebenzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate
SMILESCC1CCC(C(C)C)C(OS(=O)(=O)[O-])C1.C[S+](Cc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C14H14OS.C10H20O4S/c1-16(11-12-5-3-2-4-6-12)14-9-7-13(15)8-10-14;1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h2-10H,11H2,1H3;7-10H,4-6H2,1-3H3,(H,11,12,13)
InChIKeyNBMVZVKAAPBBHO-UHFFFAOYSA-N
XLogP5.12
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate
CID 11033794
benzyl-(4-hydroxyphenyl)-methylsulfanium;2-phenylethyl sulfate
CID 158233410
benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-methyl-1-oxo-1-phenylpropan-2-yl) sulfate
CID 160941441
benzyl-(4-hydroxyphenyl)-methylsulfanium;2,2,3,3-tetrafluoropropyl sulfate
CID 159955648
(5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate
CID 586629
(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate
CID 159643939
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-ethenylbenzenesulfonate
CID 59886152
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
CID 98143975
3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzoic acid
CID 43099520
benzyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]prop-2-enoate
CID 11255989
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510

Frequently Asked Questions

What is the IUPAC name of benzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate?
The IUPAC name of benzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate (CID 159733271) is benzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate.
What is the SMILES notation for benzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate?
The canonical SMILES for benzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate is CC1CCC(C(C)C)C(OS(=O)(=O)[O-])C1.C[S+](Cc1ccccc1)c1ccc(O)cc1.
What is the InChIKey of benzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate?
The InChIKey is NBMVZVKAAPBBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14OS.C10H20O4S/c1-16(11-12-5-3-2-4-6-12)14-9-7-13(15)8-10-14;1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h2-10H,11H2,1H3;7-10H,4-6H2,1-3H3,(H,11,12,13).
What are the key properties of benzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate?
benzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate has a molecular weight of 466.67 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate is sourced from PubChem (CID 159733271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).