bis(3,3-dimethylbutane-1-sulfonate);bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);bis([3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium);(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium

C138H172F6O30S9 — CID 158741730

IUPACbis(3,3-dimethylbutane-1-sulfonate);bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);bis([3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium);(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCC(C)(C)CC(=O)OCCS(=O)(=O)[O-].CC(C)(C)CC(=O)OCCS(=O)(=O)[O-].CC(C)(C)CCS(=O)(=O)[O-].CC(C)(C)CCS(=O)(=O)[O-].CCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)F.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)F
InChIInChI=1S/C31H39O2S.C29H29O6S2.2C25H24F3O3S.2C8H16O5S.2C6H14O3S/c1-4-5-6-7-8-9-10-17-22-30(32)33-31-25(2)23-29(24-26(31)3)34(27-18-13-11-14-19-27)28-20-15-12-16-21-28;1-18-13-23(36(21-9-5-3-6-10-21)22-11-7-4-8-12-22)14-19(2)27(18)33-17-26(30)34-28-20-15-24-25(16-20)37(31,32)35-29(24)28;2*1-18-15-22(32(20-9-5-3-6-10-20)21-11-7-4-8-12-21)16-19(2)24(18)31-17-23(29)30-14-13-25(26,27)28;2*1-8(2,3)6-7(9)13-4-5-14(10,11)12;2*1-6(2,3)4-5-10(7,8)9/h11-16,18-21,23-24H,4-10,17,22H2,1-3H3;3-14,20,24-25,28-29H,15-17H2,1-2H3;2*3-12,15-16H,13-14,17H2,1-2H3;2*4-6H2,1-3H3,(H,10,11,12);2*4-5H2,1-3H3,(H,7,8,9)/q4*+1;;;;/p-4
InChIKeyIMJMLUDPCCWXEP-UHFFFAOYSA-J
MW2713.45 g/mol
LogP29.17
Rot. Bonds48

About bis(3,3-dimethylbutane-1-sulfonate);bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);bis([3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium);(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium

bis(3,3-dimethylbutane-1-sulfonate);bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);bis([3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium);(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (PubChem CID 158741730) has the molecular formula C138H172F6O30S9 and a molecular weight of 2713.45 g/mol. Its IUPAC name is bis(3,3-dimethylbutane-1-sulfonate);bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);bis([3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium);(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Namebis(3,3-dimethylbutane-1-sulfonate);bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);bis([3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium);(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
PubChem CID158741730
Molecular FormulaC138H172F6O30S9
Molecular Weight2713.45 g/mol
Exact Mass2710.93
IUPAC Namebis(3,3-dimethylbutane-1-sulfonate);bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);bis([3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium);(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCC(C)(C)CC(=O)OCCS(=O)(=O)[O-].CC(C)(C)CC(=O)OCCS(=O)(=O)[O-].CC(C)(C)CCS(=O)(=O)[O-].CC(C)(C)CCS(=O)(=O)[O-].CCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)F.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)F
InChIInChI=1S/C31H39O2S.C29H29O6S2.2C25H24F3O3S.2C8H16O5S.2C6H14O3S/c1-4-5-6-7-8-9-10-17-22-30(32)33-31-25(2)23-29(24-26(31)3)34(27-18-13-11-14-19-27)28-20-15-12-16-21-28;1-18-13-23(36(21-9-5-3-6-10-21)22-11-7-4-8-12-22)14-19(2)27(18)33-17-26(30)34-28-20-15-24-25(16-20)37(31,32)35-29(24)28;2*1-18-15-22(32(20-9-5-3-6-10-20)21-11-7-4-8-12-21)16-19(2)24(18)31-17-23(29)30-14-13-25(26,27)28;2*1-8(2,3)6-7(9)13-4-5-14(10,11)12;2*1-6(2,3)4-5-10(7,8)9/h11-16,18-21,23-24H,4-10,17,22H2,1-3H3;3-14,20,24-25,28-29H,15-17H2,1-2H3;2*3-12,15-16H,13-14,17H2,1-2H3;2*4-6H2,1-3H3,(H,10,11,12);2*4-5H2,1-3H3,(H,7,8,9)/q4*+1;;;;/p-4
InChIKeyIMJMLUDPCCWXEP-UHFFFAOYSA-J
XLogP29.17
TPSA457.66 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds48
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002713.45
LogP ≤ 529.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3,3-dimethylbutane-1-sulfonate);bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);bis([3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium);(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The IUPAC name of bis(3,3-dimethylbutane-1-sulfonate);bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);bis([3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium);(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (CID 158741730) is bis(3,3-dimethylbutane-1-sulfonate);bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);bis([3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium);(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.
What is the SMILES notation for bis(3,3-dimethylbutane-1-sulfonate);bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);bis([3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium);(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The canonical SMILES for bis(3,3-dimethylbutane-1-sulfonate);bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);bis([3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium);(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is CC(C)(C)CC(=O)OCCS(=O)(=O)[O-].CC(C)(C)CC(=O)OCCS(=O)(=O)[O-].CC(C)(C)CCS(=O)(=O)[O-].CC(C)(C)CCS(=O)(=O)[O-].CCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)F.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)F.
What is the InChIKey of bis(3,3-dimethylbutane-1-sulfonate);bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);bis([3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium);(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The InChIKey is IMJMLUDPCCWXEP-UHFFFAOYSA-J. The full InChI is InChI=1S/C31H39O2S.C29H29O6S2.2C25H24F3O3S.2C8H16O5S.2C6H14O3S/c1-4-5-6-7-8-9-10-17-22-30(32)33-31-25(2)23-29(24-26(31)3)34(27-18-13-11-14-19-27)28-20-15-12-16-21-28;1-18-13-23(36(21-9-5-3-6-10-21)22-11-7-4-8-12-22)14-19(2)27(18)33-17-26(30)34-28-20-15-24-25(16-20)37(31,32)35-29(24)28;2*1-18-15-22(32(20-9-5-3-6-10-20)21-11-7-4-8-12-21)16-19(2)24(18)31-17-23(29)30-14-13-25(26,27)28;2*1-8(2,3)6-7(9)13-4-5-14(10,11)12;2*1-6(2,3)4-5-10(7,8)9/h11-16,18-21,23-24H,4-10,17,22H2,1-3H3;3-14,20,24-25,28-29H,15-17H2,1-2H3;2*3-12,15-16H,13-14,17H2,1-2H3;2*4-6H2,1-3H3,(H,10,11,12);2*4-5H2,1-3H3,(H,7,8,9)/q4*+1;;;;/p-4.
What are the key properties of bis(3,3-dimethylbutane-1-sulfonate);bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);bis([3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium);(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
bis(3,3-dimethylbutane-1-sulfonate);bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);bis([3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium);(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium has a molecular weight of 2713.45 g/mol, XLogP of 29.17, 48 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3-dimethylbutane-1-sulfonate);bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);bis([3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium);(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 158741730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).