bis(4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium;[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium

C88H82F8O12S4 — CID 158718768

IUPACbis(4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium;[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium
SMILESCC(OC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccccc1.CCC(C)c1ccc(COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC1(OC(=O)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCCC1
InChIInChI=1S/C27H23O2S.C27H29O2S.2C17H16F4O4S/c1-21(22-11-5-2-6-12-22)29-27(28)23-17-19-26(20-18-23)30(24-13-7-3-8-14-24)25-15-9-4-10-16-25;1-2-27(20-10-5-11-21-27)29-26(28)22-16-18-25(19-17-22)30(23-12-6-3-7-13-23)24-14-8-4-9-15-24;2*1-3-9(2)11-6-4-10(5-7-11)8-25-16-12(18)14(20)17(26(22,23)24)15(21)13(16)19/h2-21H,1H3;3-4,6-9,12-19H,2,5,10-11,20-21H2,1H3;2*4-7,9H,3,8H2,1-2H3,(H,22,23,24)/q2*+1;;/p-2
InChIKeyIJQNCKUNRYMPSQ-UHFFFAOYSA-L
MW1611.86 g/mol
LogP22.23
Rot. Bonds24

About bis(4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium;[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium

bis(4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium;[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium (PubChem CID 158718768) has the molecular formula C88H82F8O12S4 and a molecular weight of 1611.86 g/mol. Its IUPAC name is bis(4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium;[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Namebis(4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium;[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium
PubChem CID158718768
Molecular FormulaC88H82F8O12S4
Molecular Weight1611.86 g/mol
Exact Mass1610.46
IUPAC Namebis(4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium;[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium
SMILESCC(OC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccccc1.CCC(C)c1ccc(COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC1(OC(=O)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCCC1
InChIInChI=1S/C27H23O2S.C27H29O2S.2C17H16F4O4S/c1-21(22-11-5-2-6-12-22)29-27(28)23-17-19-26(20-18-23)30(24-13-7-3-8-14-24)25-15-9-4-10-16-25;1-2-27(20-10-5-11-21-27)29-26(28)22-16-18-25(19-17-22)30(23-12-6-3-7-13-23)24-14-8-4-9-15-24;2*1-3-9(2)11-6-4-10(5-7-11)8-25-16-12(18)14(20)17(26(22,23)24)15(21)13(16)19/h2-21H,1H3;3-4,6-9,12-19H,2,5,10-11,20-21H2,1H3;2*4-7,9H,3,8H2,1-2H3,(H,22,23,24)/q2*+1;;/p-2
InChIKeyIJQNCKUNRYMPSQ-UHFFFAOYSA-L
XLogP22.23
TPSA185.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001611.86
LogP ≤ 522.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium;[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium?
The IUPAC name of bis(4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium;[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium (CID 158718768) is bis(4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium;[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium.
What is the SMILES notation for bis(4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium;[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium?
The canonical SMILES for bis(4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium;[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium is CC(OC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccccc1.CCC(C)c1ccc(COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC1(OC(=O)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCCC1.
What is the InChIKey of bis(4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium;[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium?
The InChIKey is IJQNCKUNRYMPSQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H23O2S.C27H29O2S.2C17H16F4O4S/c1-21(22-11-5-2-6-12-22)29-27(28)23-17-19-26(20-18-23)30(24-13-7-3-8-14-24)25-15-9-4-10-16-25;1-2-27(20-10-5-11-21-27)29-26(28)22-16-18-25(19-17-22)30(23-12-6-3-7-13-23)24-14-8-4-9-15-24;2*1-3-9(2)11-6-4-10(5-7-11)8-25-16-12(18)14(20)17(26(22,23)24)15(21)13(16)19/h2-21H,1H3;3-4,6-9,12-19H,2,5,10-11,20-21H2,1H3;2*4-7,9H,3,8H2,1-2H3,(H,22,23,24)/q2*+1;;/p-2.
What are the key properties of bis(4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium;[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium?
bis(4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium;[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium has a molecular weight of 1611.86 g/mol, XLogP of 22.23, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium;[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium is sourced from PubChem (CID 158718768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).