(5-methyl-2-propan-2-ylcyclohexyl) sulfate;triphenylsulfanium

C28H34O4S2 — CID 157196374

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) sulfate;triphenylsulfanium
SMILESCC1CCC(C(C)C)C(OS(=O)(=O)[O-])C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H20O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h1-15H;7-10H,4-6H2,1-3H3,(H,11,12,13)/q+1;/p-1
InChIKeyAQHITEVBWJGUCS-UHFFFAOYSA-M
MW498.71 g/mol
LogP6.71
Rot. Bonds6

About (5-methyl-2-propan-2-ylcyclohexyl) sulfate;triphenylsulfanium

(5-methyl-2-propan-2-ylcyclohexyl) sulfate;triphenylsulfanium (PubChem CID 157196374) has the molecular formula C28H34O4S2 and a molecular weight of 498.71 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) sulfate;triphenylsulfanium.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) sulfate;triphenylsulfanium
PubChem CID157196374
Molecular FormulaC28H34O4S2
Molecular Weight498.71 g/mol
Exact Mass498.19
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) sulfate;triphenylsulfanium
SMILESCC1CCC(C(C)C)C(OS(=O)(=O)[O-])C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H20O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h1-15H;7-10H,4-6H2,1-3H3,(H,11,12,13)/q+1;/p-1
InChIKeyAQHITEVBWJGUCS-UHFFFAOYSA-M
XLogP6.71
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (5-methyl-2-propan-2-ylcyclohexyl) sulfate;triphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Adamantyl 1,1-difluoroethanesulfonate;triphenylsulfanium
CID 161046822
(2R,4S,8R,11S)-8-methyl-2,4-bis(3-phenylsulfanylpropyl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane
CID 14106308
[4-(Benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate
CID 102600722
[(3R,4R)-4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate
CID 134886653
[(3S,4R)-4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate
CID 134886828
(1S,2S)-1,2-bis(2'-thiophenyl)cyclopentane bis-(-)-menthylcarbonate
CID 139057968
CID 20587116
CID 20587116
Tert-butyl-diphenyl-(4-phenylcyclohexyl)oxy-lambda4-sulfane
CID 156649452
[(Z)-1-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethenyl]benzene
CID 10572967
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylphenyl]diselanyl]benzenesulfonate
CID 10818841
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylphenyl]diselanyl]benzenesulfonate
CID 10842751
CID 20587117
CID 20587117

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) sulfate;triphenylsulfanium?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) sulfate;triphenylsulfanium (CID 157196374) is (5-methyl-2-propan-2-ylcyclohexyl) sulfate;triphenylsulfanium.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) sulfate;triphenylsulfanium?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) sulfate;triphenylsulfanium is CC1CCC(C(C)C)C(OS(=O)(=O)[O-])C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) sulfate;triphenylsulfanium?
The InChIKey is AQHITEVBWJGUCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C10H20O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h1-15H;7-10H,4-6H2,1-3H3,(H,11,12,13)/q+1;/p-1.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) sulfate;triphenylsulfanium?
(5-methyl-2-propan-2-ylcyclohexyl) sulfate;triphenylsulfanium has a molecular weight of 498.71 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) sulfate;triphenylsulfanium is sourced from PubChem (CID 157196374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).