[3-[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethoxy]phenyl]-bis(4-fluorophenyl)sulfanium

C31H35F2O3S+ — CID 140699203

IUPAC[3-[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethoxy]phenyl]-bis(4-fluorophenyl)sulfanium
SMILESCCC(CC)(OC(=O)COc1cccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)c1)C1CCCCC1
InChIInChI=1S/C31H35F2O3S/c1-3-31(4-2,23-9-6-5-7-10-23)36-30(34)22-35-26-11-8-12-29(21-26)37(27-17-13-24(32)14-18-27)28-19-15-25(33)16-20-28/h8,11-21,23H,3-7,9-10,22H2,1-2H3/q+1
InChIKeyBTKDFCTVRFSSTK-UHFFFAOYSA-N
MW525.68 g/mol
LogP8.12
Rot. Bonds10

About [3-[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethoxy]phenyl]-bis(4-fluorophenyl)sulfanium

[3-[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethoxy]phenyl]-bis(4-fluorophenyl)sulfanium (PubChem CID 140699203) has the molecular formula C31H35F2O3S+ and a molecular weight of 525.68 g/mol. Its IUPAC name is [3-[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethoxy]phenyl]-bis(4-fluorophenyl)sulfanium.

Molecular Properties

Compound Name[3-[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethoxy]phenyl]-bis(4-fluorophenyl)sulfanium
PubChem CID140699203
Molecular FormulaC31H35F2O3S+
Molecular Weight525.68 g/mol
Exact Mass525.23
IUPAC Name[3-[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethoxy]phenyl]-bis(4-fluorophenyl)sulfanium
SMILESCCC(CC)(OC(=O)COc1cccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)c1)C1CCCCC1
InChIInChI=1S/C31H35F2O3S/c1-3-31(4-2,23-9-6-5-7-10-23)36-30(34)22-35-26-11-8-12-29(21-26)37(27-17-13-24(32)14-18-27)28-19-15-25(33)16-20-28/h8,11-21,23H,3-7,9-10,22H2,1-2H3/q+1
InChIKeyBTKDFCTVRFSSTK-UHFFFAOYSA-N
XLogP8.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.68
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-Methyl-4-[2-phenyl-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145982651
2-[2-Methyl-4-[1-(4-phenylphenyl)-2-(3,4,5-trifluorophenyl)ethyl]sulfanylphenoxy]acetic acid
CID 145983321
2-[4-[2-(2,6-Difluorophenyl)-1-[4-(4-fluorophenyl)phenyl]ethyl]sulfanyl-2-methylphenoxy]acetic acid
CID 145983705
2-[4-[(Z)-3-(2-fluorophenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 9977931
{4-[3,3-Bis-(4-fluoro-phenyl)-allylsulfanyl]-2-ethyl-phenoxy}-acetic Acid
CID 10071943
2-[4-[(E)-3-(4-phenylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 10075359
{4-[3,3-Bis-(4-fluoro-phenyl)-allylsulfanyl]-2-ethyl-phenoxy}-acetic acid methyl ester
CID 10321740
{4-[3,3-Bis-(4-fluoro-phenyl)-allylsulfanyl]-2-methyl-phenoxy}-acetic acid methyl ester
CID 10343188
2-[4-[(Z)-3-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid
CID 10344656
2-[4-[(Z)-3-(4-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid
CID 10412435
{4-[3,3-Bis-(4-fluoro-phenyl)-allylsulfanyl]-2-methyl-phenoxy}-acetic Acid
CID 10477552
2-[4-[(E)-3-(3-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid
CID 11754476

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethoxy]phenyl]-bis(4-fluorophenyl)sulfanium?
The IUPAC name of [3-[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethoxy]phenyl]-bis(4-fluorophenyl)sulfanium (CID 140699203) is [3-[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethoxy]phenyl]-bis(4-fluorophenyl)sulfanium.
What is the SMILES notation for [3-[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethoxy]phenyl]-bis(4-fluorophenyl)sulfanium?
The canonical SMILES for [3-[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethoxy]phenyl]-bis(4-fluorophenyl)sulfanium is CCC(CC)(OC(=O)COc1cccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)c1)C1CCCCC1.
What is the InChIKey of [3-[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethoxy]phenyl]-bis(4-fluorophenyl)sulfanium?
The InChIKey is BTKDFCTVRFSSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2O3S/c1-3-31(4-2,23-9-6-5-7-10-23)36-30(34)22-35-26-11-8-12-29(21-26)37(27-17-13-24(32)14-18-27)28-19-15-25(33)16-20-28/h8,11-21,23H,3-7,9-10,22H2,1-2H3/q+1.
What are the key properties of [3-[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethoxy]phenyl]-bis(4-fluorophenyl)sulfanium?
[3-[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethoxy]phenyl]-bis(4-fluorophenyl)sulfanium has a molecular weight of 525.68 g/mol, XLogP of 8.12, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethoxy]phenyl]-bis(4-fluorophenyl)sulfanium is sourced from PubChem (CID 140699203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).