3,3-dimethylbutane-1-sulfonate;bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium)

C109H145F3O20S6 — CID 158842546

IUPAC3,3-dimethylbutane-1-sulfonate;bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-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-].CCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)F
InChIInChI=1S/2C31H39O2S.C25H24F3O3S.2C8H16O5S.C6H14O3S/c2*1-4-5-6-7-8-9-10-17-22-30(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;1-18-15-22(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;1-6(2,3)4-5-10(7,8)9/h2*11-16,18-21,23-24H,4-10,17,22H2,1-3H3;3-12,15-16H,13-14,17H2,1-2H3;2*4-6H2,1-3H3,(H,10,11,12);4-5H2,1-3H3,(H,7,8,9)/q3*+1;;;/p-3
InChIKeyIYKSSTKKQYXJSP-UHFFFAOYSA-K
MW2024.73 g/mol
LogP25.93
Rot. Bonds44

About 3,3-dimethylbutane-1-sulfonate;bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium)

3,3-dimethylbutane-1-sulfonate;bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium) (PubChem CID 158842546) has the molecular formula C109H145F3O20S6 and a molecular weight of 2024.73 g/mol. Its IUPAC name is 3,3-dimethylbutane-1-sulfonate;bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium).

Molecular Properties

Compound Name3,3-dimethylbutane-1-sulfonate;bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium)
PubChem CID158842546
Molecular FormulaC109H145F3O20S6
Molecular Weight2024.73 g/mol
Exact Mass2022.86
IUPAC Name3,3-dimethylbutane-1-sulfonate;bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-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-].CCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)F
InChIInChI=1S/2C31H39O2S.C25H24F3O3S.2C8H16O5S.C6H14O3S/c2*1-4-5-6-7-8-9-10-17-22-30(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;1-18-15-22(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;1-6(2,3)4-5-10(7,8)9/h2*11-16,18-21,23-24H,4-10,17,22H2,1-3H3;3-12,15-16H,13-14,17H2,1-2H3;2*4-6H2,1-3H3,(H,10,11,12);4-5H2,1-3H3,(H,7,8,9)/q3*+1;;;/p-3
InChIKeyIYKSSTKKQYXJSP-UHFFFAOYSA-K
XLogP25.93
TPSA312.33 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds44
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002024.73
LogP ≤ 525.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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_2', 'substructure': 'N/A'}

Analyze 3,3-dimethylbutane-1-sulfonate;bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium) with MolForge

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Related Compounds

[4-[Bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenyl] adamantane-1-carboxylate
CID 14848575
Trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium
CID 19813737
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712474
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 1,1-difluoro-2-(methacryloyloxy)ethanesulfonate
CID 86712476
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium
CID 87139420
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 87529620
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 87657070
[2-[2-Methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetyl] 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate
CID 90781165
[2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentylsulfanyl]phenoxy]acetate
CID 91370152
[2-[2-Methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate
CID 91468759
[2-[2-Methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]-2-oxoethyl] 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate
CID 91509654
2-[2-[4-Bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate
CID 140622339

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutane-1-sulfonate;bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium)?
The IUPAC name of 3,3-dimethylbutane-1-sulfonate;bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium) (CID 158842546) is 3,3-dimethylbutane-1-sulfonate;bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium).
What is the SMILES notation for 3,3-dimethylbutane-1-sulfonate;bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium)?
The canonical SMILES for 3,3-dimethylbutane-1-sulfonate;bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-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-].CCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)F.
What is the InChIKey of 3,3-dimethylbutane-1-sulfonate;bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium)?
The InChIKey is IYKSSTKKQYXJSP-UHFFFAOYSA-K. The full InChI is InChI=1S/2C31H39O2S.C25H24F3O3S.2C8H16O5S.C6H14O3S/c2*1-4-5-6-7-8-9-10-17-22-30(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;1-18-15-22(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;1-6(2,3)4-5-10(7,8)9/h2*11-16,18-21,23-24H,4-10,17,22H2,1-3H3;3-12,15-16H,13-14,17H2,1-2H3;2*4-6H2,1-3H3,(H,10,11,12);4-5H2,1-3H3,(H,7,8,9)/q3*+1;;;/p-3.
What are the key properties of 3,3-dimethylbutane-1-sulfonate;bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium)?
3,3-dimethylbutane-1-sulfonate;bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium) has a molecular weight of 2024.73 g/mol, XLogP of 25.93, 44 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutane-1-sulfonate;bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium) is sourced from PubChem (CID 158842546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).