[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium

C24H29O4S+ — CID 158304431

IUPAC[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium
SMILESCOc1ccc([S+](c2ccc(OC)cc2)C(C)C(=O)OC2CC3CCC2C3)cc1
InChIInChI=1S/C24H29O4S/c1-16(24(25)28-23-15-17-4-5-18(23)14-17)29(21-10-6-19(26-2)7-11-21)22-12-8-20(27-3)9-13-22/h6-13,16-18,23H,4-5,14-15H2,1-3H3/q+1
InChIKeyVTDYQQFFSZPFNH-UHFFFAOYSA-N
MW413.56 g/mol
LogP4.86
Rot. Bonds7

About [1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium

[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium (PubChem CID 158304431) has the molecular formula C24H29O4S+ and a molecular weight of 413.56 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium.

Molecular Properties

Compound Name[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium
PubChem CID158304431
Molecular FormulaC24H29O4S+
Molecular Weight413.56 g/mol
Exact Mass413.18
IUPAC Name[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium
SMILESCOc1ccc([S+](c2ccc(OC)cc2)C(C)C(=O)OC2CC3CCC2C3)cc1
InChIInChI=1S/C24H29O4S/c1-16(24(25)28-23-15-17-4-5-18(23)14-17)29(21-10-6-19(26-2)7-11-21)22-12-8-20(27-3)9-13-22/h6-13,16-18,23H,4-5,14-15H2,1-3H3/q+1
InChIKeyVTDYQQFFSZPFNH-UHFFFAOYSA-N
XLogP4.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate
CID 11817452
2-bicyclo[2.2.1]heptanyl 2-(4-hydroxyphenyl)propanoate
CID 150736064
[1-(2-cyclopentylpropan-2-yloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium
CID 159906385
2-bicyclo[2.2.1]heptanyl 2-benzamidopropanoate
CID 134050748
(1R)-1-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]ethanol
CID 114245585
(1S)-1-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]ethanamine
CID 114245427
[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate
CID 118910595
(1R,2R)-N-(4-methoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939210
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxybenzamide
CID 98233696
2-bicyclo[2.2.1]heptanyl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51261936
(1R,2R,4S)-2-(4-methoxyphenyl)bicyclo[2.2.1]heptane
CID 101158229
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
CID 11593734

Frequently Asked Questions

What is the IUPAC name of [1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium?
The IUPAC name of [1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium (CID 158304431) is [1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium?
The canonical SMILES for [1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium is COc1ccc([S+](c2ccc(OC)cc2)C(C)C(=O)OC2CC3CCC2C3)cc1.
What is the InChIKey of [1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium?
The InChIKey is VTDYQQFFSZPFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29O4S/c1-16(24(25)28-23-15-17-4-5-18(23)14-17)29(21-10-6-19(26-2)7-11-21)22-12-8-20(27-3)9-13-22/h6-13,16-18,23H,4-5,14-15H2,1-3H3/q+1.
What are the key properties of [1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium?
[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium has a molecular weight of 413.56 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium is sourced from PubChem (CID 158304431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).