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);bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium)

C140H182F6O26S8 — CID 157469470

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);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-].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.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)F
InChIInChI=1S/2C31H39O2S.2C25H24F3O3S.2C8H16O5S.2C6H14O3S/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;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/h2*11-16,18-21,23-24H,4-10,17,22H2,1-3H3;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
InChIKeyBUVYKSRATZBDIN-UHFFFAOYSA-J
MW2651.49 g/mol
LogP33.17
Rot. Bonds54

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);bis((3,5-dimethyl-4-undecanoyloxyphenyl)-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);bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium) (PubChem CID 157469470) has the molecular formula C140H182F6O26S8 and a molecular weight of 2651.49 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);bis((3,5-dimethyl-4-undecanoyloxyphenyl)-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);bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium)
PubChem CID157469470
Molecular FormulaC140H182F6O26S8
Molecular Weight2651.49 g/mol
Exact Mass2649.06
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);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-].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.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)F
InChIInChI=1S/2C31H39O2S.2C25H24F3O3S.2C8H16O5S.2C6H14O3S/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;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/h2*11-16,18-21,23-24H,4-10,17,22H2,1-3H3;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
InChIKeyBUVYKSRATZBDIN-UHFFFAOYSA-J
XLogP33.17
TPSA405.06 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds54
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002651.49
LogP ≤ 533.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

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 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);bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium) with MolForge

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Related Compounds

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;[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-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate
CID 140622343
2-[2-(4-Diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate
CID 140622345
[6-[Diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-lambda4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate
CID 142711954
[4-[Dimethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-lambda4-sulfanyl]-2,6-dimethylphenyl] 2-(2-methyl-2-adamantyl)acetate
CID 145856416

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);bis((3,5-dimethyl-4-undecanoyloxyphenyl)-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);bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium) (CID 157469470) 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);bis((3,5-dimethyl-4-undecanoyloxyphenyl)-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);bis((3,5-dimethyl-4-undecanoyloxyphenyl)-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);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-].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.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);bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium)?
The InChIKey is BUVYKSRATZBDIN-UHFFFAOYSA-J. The full InChI is InChI=1S/2C31H39O2S.2C25H24F3O3S.2C8H16O5S.2C6H14O3S/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;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/h2*11-16,18-21,23-24H,4-10,17,22H2,1-3H3;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);bis((3,5-dimethyl-4-undecanoyloxyphenyl)-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);bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium) has a molecular weight of 2651.49 g/mol, XLogP of 33.17, 54 rotatable bonds, 0 hydrogen bond donors, and 26 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);bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium) is sourced from PubChem (CID 157469470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).