4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)

C125H129F3O13S5 — CID 158975555

IUPAC4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(O)(C(=O)[O-])C(F)(F)F.O=C(OCCCCS(=O)(=O)[O-])c1c2ccccc2cc2ccccc12.O=C([O-])C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H31S.C22H23OS.C19H18O5S.2C18H15S.C11H14O2.C7H12O2.C4H5F3O3/c1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;20-19(24-11-5-6-12-25(21,22)23)18-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2,3)9-6-4-8(5-7-9)10(12)13;8-7(9)6-4-2-1-3-5-6;1-3(10,2(8)9)4(5,6)7/h7-19H,1-6H3;4-17H,1-3H3;1-4,7-10,13H,5-6,11-12H2,(H,21,22,23);2*1-15H;4-7H,1-3H3,(H,12,13);6H,1-5H2,(H,8,9);10H,1H3,(H,8,9)/q2*+1;;2*+1;;;/p-4
InChIKeyJOIROWVKUNEDGP-UHFFFAOYSA-J
MW2056.72 g/mol
LogP27.09
Rot. Bonds22

About 4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)

4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium) (PubChem CID 158975555) has the molecular formula C125H129F3O13S5 and a molecular weight of 2056.72 g/mol. Its IUPAC name is 4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium).

Molecular Properties

Compound Name4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)
PubChem CID158975555
Molecular FormulaC125H129F3O13S5
Molecular Weight2056.72 g/mol
Exact Mass2054.80
IUPAC Name4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(O)(C(=O)[O-])C(F)(F)F.O=C(OCCCCS(=O)(=O)[O-])c1c2ccccc2cc2ccccc12.O=C([O-])C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H31S.C22H23OS.C19H18O5S.2C18H15S.C11H14O2.C7H12O2.C4H5F3O3/c1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;20-19(24-11-5-6-12-25(21,22)23)18-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2,3)9-6-4-8(5-7-9)10(12)13;8-7(9)6-4-2-1-3-5-6;1-3(10,2(8)9)4(5,6)7/h7-19H,1-6H3;4-17H,1-3H3;1-4,7-10,13H,5-6,11-12H2,(H,21,22,23);2*1-15H;4-7H,1-3H3,(H,12,13);6H,1-5H2,(H,8,9);10H,1H3,(H,8,9)/q2*+1;;2*+1;;;/p-4
InChIKeyJOIROWVKUNEDGP-UHFFFAOYSA-J
XLogP27.09
TPSA233.35 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002056.72
LogP ≤ 527.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 163297716
3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid
CID 58693264
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 58769498
3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid
CID 58795298
[3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite
CID 58795320
[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2-methylphenyl]-[3-(trioxidanylsulfanyl)phenyl]methanone
CID 59228894
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-(6-methacryloyloxy-naphthalene-2-carbonyloxy)-propane-1-sulfonate
CID 86639516
Tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate
CID 139785793
Tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-[4-(phenanthren-9-ylmethoxy)phenyl]-lambda4-sulfanyl]phenoxy]acetate
CID 139785807
[1,1,1,3,3-Pentafluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate
CID 140157097
2-[6-(4-Diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 154594436
Benzenesulfonylbenzene;1,2-dimethyl-3-(methylsulfanylmethyl)benzene;1,2-dimethyl-3-(2-phenylpropan-2-yl)benzene;ethane;1-ethyl-2,3-dimethylbenzene;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfanylethane;methylsulfanylmethylcyclohexane;methylsulfanylmethylcyclopentane;naphthalene;phenyl benzoate;phenylsulfanylbenzene;propane
CID 157058203

Frequently Asked Questions

What is the IUPAC name of 4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)?
The IUPAC name of 4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium) (CID 158975555) is 4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium).
What is the SMILES notation for 4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)?
The canonical SMILES for 4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium) is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(O)(C(=O)[O-])C(F)(F)F.O=C(OCCCCS(=O)(=O)[O-])c1c2ccccc2cc2ccccc12.O=C([O-])C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)?
The InChIKey is JOIROWVKUNEDGP-UHFFFAOYSA-J. The full InChI is InChI=1S/C26H31S.C22H23OS.C19H18O5S.2C18H15S.C11H14O2.C7H12O2.C4H5F3O3/c1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;20-19(24-11-5-6-12-25(21,22)23)18-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2,3)9-6-4-8(5-7-9)10(12)13;8-7(9)6-4-2-1-3-5-6;1-3(10,2(8)9)4(5,6)7/h7-19H,1-6H3;4-17H,1-3H3;1-4,7-10,13H,5-6,11-12H2,(H,21,22,23);2*1-15H;4-7H,1-3H3,(H,12,13);6H,1-5H2,(H,8,9);10H,1H3,(H,8,9)/q2*+1;;2*+1;;;/p-4.
What are the key properties of 4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)?
4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium) has a molecular weight of 2056.72 g/mol, XLogP of 27.09, 22 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium) is sourced from PubChem (CID 158975555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).