chloroethane;cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;cyclohexa-2,4-dien-1-yl-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;bis(4-methylbenzenesulfonate)

C62H67ClF6O11S4 — CID 161205620

IUPACchloroethane;cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;cyclohexa-2,4-dien-1-yl-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;bis(4-methylbenzenesulfonate)
SMILESCC(O)(COc1ccc([S+](c2ccccc2)C2C=CC=CC2)cc1)C(F)(F)F.CCCl.COCOC(C)(COc1ccc([S+](c2ccccc2)C2C=CC=CC2)cc1)C(F)(F)F.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C24H26F3O3S.C22H22F3O2S.2C7H8O3S.C2H5Cl/c1-23(24(25,26)27,30-18-28-2)17-29-19-13-15-22(16-14-19)31(20-9-5-3-6-10-20)21-11-7-4-8-12-21;1-21(26,22(23,24)25)16-27-17-12-14-20(15-13-17)28(18-8-4-2-5-9-18)19-10-6-3-7-11-19;2*1-6-2-4-7(5-3-6)11(8,9)10;1-2-3/h3-11,13-16,21H,12,17-18H2,1-2H3;2-10,12-15,19,26H,11,16H2,1H3;2*2-5H,1H3,(H,8,9,10);2H2,1H3/q2*+1;;;/p-2
InChIKeyLDFLGAVJYMLESM-UHFFFAOYSA-L
MW1265.92 g/mol
LogP14.27
Rot. Bonds17

About chloroethane;cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;cyclohexa-2,4-dien-1-yl-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;bis(4-methylbenzenesulfonate)

chloroethane;cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;cyclohexa-2,4-dien-1-yl-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;bis(4-methylbenzenesulfonate) (PubChem CID 161205620) has the molecular formula C62H67ClF6O11S4 and a molecular weight of 1265.92 g/mol. Its IUPAC name is chloroethane;cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;cyclohexa-2,4-dien-1-yl-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Namechloroethane;cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;cyclohexa-2,4-dien-1-yl-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;bis(4-methylbenzenesulfonate)
PubChem CID161205620
Molecular FormulaC62H67ClF6O11S4
Molecular Weight1265.92 g/mol
Exact Mass1264.32
IUPAC Namechloroethane;cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;cyclohexa-2,4-dien-1-yl-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;bis(4-methylbenzenesulfonate)
SMILESCC(O)(COc1ccc([S+](c2ccccc2)C2C=CC=CC2)cc1)C(F)(F)F.CCCl.COCOC(C)(COc1ccc([S+](c2ccccc2)C2C=CC=CC2)cc1)C(F)(F)F.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C24H26F3O3S.C22H22F3O2S.2C7H8O3S.C2H5Cl/c1-23(24(25,26)27,30-18-28-2)17-29-19-13-15-22(16-14-19)31(20-9-5-3-6-10-20)21-11-7-4-8-12-21;1-21(26,22(23,24)25)16-27-17-12-14-20(15-13-17)28(18-8-4-2-5-9-18)19-10-6-3-7-11-19;2*1-6-2-4-7(5-3-6)11(8,9)10;1-2-3/h3-11,13-16,21H,12,17-18H2,1-2H3;2-10,12-15,19,26H,11,16H2,1H3;2*2-5H,1H3,(H,8,9,10);2H2,1H3/q2*+1;;;/p-2
InChIKeyLDFLGAVJYMLESM-UHFFFAOYSA-L
XLogP14.27
TPSA171.55 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001265.92
LogP ≤ 514.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze chloroethane;cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;cyclohexa-2,4-dien-1-yl-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;bis(4-methylbenzenesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of chloroethane;cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;cyclohexa-2,4-dien-1-yl-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;bis(4-methylbenzenesulfonate)?
The IUPAC name of chloroethane;cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;cyclohexa-2,4-dien-1-yl-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;bis(4-methylbenzenesulfonate) (CID 161205620) is chloroethane;cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;cyclohexa-2,4-dien-1-yl-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;bis(4-methylbenzenesulfonate).
What is the SMILES notation for chloroethane;cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;cyclohexa-2,4-dien-1-yl-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;bis(4-methylbenzenesulfonate)?
The canonical SMILES for chloroethane;cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;cyclohexa-2,4-dien-1-yl-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;bis(4-methylbenzenesulfonate) is CC(O)(COc1ccc([S+](c2ccccc2)C2C=CC=CC2)cc1)C(F)(F)F.CCCl.COCOC(C)(COc1ccc([S+](c2ccccc2)C2C=CC=CC2)cc1)C(F)(F)F.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of chloroethane;cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;cyclohexa-2,4-dien-1-yl-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;bis(4-methylbenzenesulfonate)?
The InChIKey is LDFLGAVJYMLESM-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H26F3O3S.C22H22F3O2S.2C7H8O3S.C2H5Cl/c1-23(24(25,26)27,30-18-28-2)17-29-19-13-15-22(16-14-19)31(20-9-5-3-6-10-20)21-11-7-4-8-12-21;1-21(26,22(23,24)25)16-27-17-12-14-20(15-13-17)28(18-8-4-2-5-9-18)19-10-6-3-7-11-19;2*1-6-2-4-7(5-3-6)11(8,9)10;1-2-3/h3-11,13-16,21H,12,17-18H2,1-2H3;2-10,12-15,19,26H,11,16H2,1H3;2*2-5H,1H3,(H,8,9,10);2H2,1H3/q2*+1;;;/p-2.
What are the key properties of chloroethane;cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;cyclohexa-2,4-dien-1-yl-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;bis(4-methylbenzenesulfonate)?
chloroethane;cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;cyclohexa-2,4-dien-1-yl-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;bis(4-methylbenzenesulfonate) has a molecular weight of 1265.92 g/mol, XLogP of 14.27, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethane;cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;cyclohexa-2,4-dien-1-yl-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 161205620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).