pentakis(2-acetyloxy-1,1-difluoropropane-1-sulfonate);bis[4-(2-methoxyethoxy)phenyl]-phenylsulfanium;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium

C156H180F10O34S10 — CID 158467332

IUPACpentakis(2-acetyloxy-1,1-difluoropropane-1-sulfonate);bis[4-(2-methoxyethoxy)phenyl]-phenylsulfanium;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium
SMILESCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CC(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CC(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CC(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CC(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccc(OC(C)(C)C)cc2)cc1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COCCOc1ccc([S+](c2ccccc2)c2ccc(OCCOC)cc2)cc1.COCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccc(C3CC4CC3C3CCCC43)cc2)c2ccc(C3CC4CC3C3CCCC43)cc2)cc1
InChIInChI=1S/C38H43S.C26H31O2S.C24H27O4S.C22H23OS.C21H21O2S.5C5H8F2O5S/c1-2-6-28(7-3-1)39(29-16-12-24(13-17-29)35-20-26-22-37(35)33-10-4-8-31(26)33)30-18-14-25(15-19-30)36-21-27-23-38(36)34-11-5-9-32(27)34;1-25(2,3)27-20-12-16-23(17-13-20)29(22-10-8-7-9-11-22)24-18-14-21(15-19-24)28-26(4,5)6;1-25-16-18-27-20-8-12-23(13-9-20)29(22-6-4-3-5-7-22)24-14-10-21(11-15-24)28-19-17-26-2;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;1-22-16-17-23-18-12-14-21(15-13-18)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20;5*1-3(12-4(2)8)5(6,7)13(9,10)11/h1-3,6-7,12-19,26-27,31-38H,4-5,8-11,20-23H2;7-19H,1-6H3;3-15H,16-19H2,1-2H3;4-17H,1-3H3;2-15H,16-17H2,1H3;5*3H,1-2H3,(H,9,10,11)/q5*+1;;;;;/p-5
InChIKeyHFXNFTDRGKDYGM-UHFFFAOYSA-I
MW3109.77 g/mol
LogP32.98
Rot. Bonds47

About pentakis(2-acetyloxy-1,1-difluoropropane-1-sulfonate);bis[4-(2-methoxyethoxy)phenyl]-phenylsulfanium;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium

pentakis(2-acetyloxy-1,1-difluoropropane-1-sulfonate);bis[4-(2-methoxyethoxy)phenyl]-phenylsulfanium;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium (PubChem CID 158467332) has the molecular formula C156H180F10O34S10 and a molecular weight of 3109.77 g/mol. Its IUPAC name is pentakis(2-acetyloxy-1,1-difluoropropane-1-sulfonate);bis[4-(2-methoxyethoxy)phenyl]-phenylsulfanium;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium.

Molecular Properties

Compound Namepentakis(2-acetyloxy-1,1-difluoropropane-1-sulfonate);bis[4-(2-methoxyethoxy)phenyl]-phenylsulfanium;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium
PubChem CID158467332
Molecular FormulaC156H180F10O34S10
Molecular Weight3109.77 g/mol
Exact Mass3106.94
IUPAC Namepentakis(2-acetyloxy-1,1-difluoropropane-1-sulfonate);bis[4-(2-methoxyethoxy)phenyl]-phenylsulfanium;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium
SMILESCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CC(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CC(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CC(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CC(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccc(OC(C)(C)C)cc2)cc1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COCCOc1ccc([S+](c2ccccc2)c2ccc(OCCOC)cc2)cc1.COCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccc(C3CC4CC3C3CCCC43)cc2)c2ccc(C3CC4CC3C3CCCC43)cc2)cc1
InChIInChI=1S/C38H43S.C26H31O2S.C24H27O4S.C22H23OS.C21H21O2S.5C5H8F2O5S/c1-2-6-28(7-3-1)39(29-16-12-24(13-17-29)35-20-26-22-37(35)33-10-4-8-31(26)33)30-18-14-25(15-19-30)36-21-27-23-38(36)34-11-5-9-32(27)34;1-25(2,3)27-20-12-16-23(17-13-20)29(22-10-8-7-9-11-22)24-18-14-21(15-19-24)28-26(4,5)6;1-25-16-18-27-20-8-12-23(13-9-20)29(22-6-4-3-5-7-22)24-14-10-21(11-15-24)28-19-17-26-2;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;1-22-16-17-23-18-12-14-21(15-13-18)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20;5*1-3(12-4(2)8)5(6,7)13(9,10)11/h1-3,6-7,12-19,26-27,31-38H,4-5,8-11,20-23H2;7-19H,1-6H3;3-15H,16-19H2,1-2H3;4-17H,1-3H3;2-15H,16-17H2,1H3;5*3H,1-2H3,(H,9,10,11)/q5*+1;;;;;/p-5
InChIKeyHFXNFTDRGKDYGM-UHFFFAOYSA-I
XLogP32.98
TPSA500.57 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds47
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003109.77
LogP ≤ 532.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentakis(2-acetyloxy-1,1-difluoropropane-1-sulfonate);bis[4-(2-methoxyethoxy)phenyl]-phenylsulfanium;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
The IUPAC name of pentakis(2-acetyloxy-1,1-difluoropropane-1-sulfonate);bis[4-(2-methoxyethoxy)phenyl]-phenylsulfanium;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium (CID 158467332) is pentakis(2-acetyloxy-1,1-difluoropropane-1-sulfonate);bis[4-(2-methoxyethoxy)phenyl]-phenylsulfanium;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium.
What is the SMILES notation for pentakis(2-acetyloxy-1,1-difluoropropane-1-sulfonate);bis[4-(2-methoxyethoxy)phenyl]-phenylsulfanium;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
The canonical SMILES for pentakis(2-acetyloxy-1,1-difluoropropane-1-sulfonate);bis[4-(2-methoxyethoxy)phenyl]-phenylsulfanium;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium is CC(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CC(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CC(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CC(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CC(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccc(OC(C)(C)C)cc2)cc1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COCCOc1ccc([S+](c2ccccc2)c2ccc(OCCOC)cc2)cc1.COCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccc(C3CC4CC3C3CCCC43)cc2)c2ccc(C3CC4CC3C3CCCC43)cc2)cc1.
What is the InChIKey of pentakis(2-acetyloxy-1,1-difluoropropane-1-sulfonate);bis[4-(2-methoxyethoxy)phenyl]-phenylsulfanium;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
The InChIKey is HFXNFTDRGKDYGM-UHFFFAOYSA-I. The full InChI is InChI=1S/C38H43S.C26H31O2S.C24H27O4S.C22H23OS.C21H21O2S.5C5H8F2O5S/c1-2-6-28(7-3-1)39(29-16-12-24(13-17-29)35-20-26-22-37(35)33-10-4-8-31(26)33)30-18-14-25(15-19-30)36-21-27-23-38(36)34-11-5-9-32(27)34;1-25(2,3)27-20-12-16-23(17-13-20)29(22-10-8-7-9-11-22)24-18-14-21(15-19-24)28-26(4,5)6;1-25-16-18-27-20-8-12-23(13-9-20)29(22-6-4-3-5-7-22)24-14-10-21(11-15-24)28-19-17-26-2;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;1-22-16-17-23-18-12-14-21(15-13-18)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20;5*1-3(12-4(2)8)5(6,7)13(9,10)11/h1-3,6-7,12-19,26-27,31-38H,4-5,8-11,20-23H2;7-19H,1-6H3;3-15H,16-19H2,1-2H3;4-17H,1-3H3;2-15H,16-17H2,1H3;5*3H,1-2H3,(H,9,10,11)/q5*+1;;;;;/p-5.
What are the key properties of pentakis(2-acetyloxy-1,1-difluoropropane-1-sulfonate);bis[4-(2-methoxyethoxy)phenyl]-phenylsulfanium;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
pentakis(2-acetyloxy-1,1-difluoropropane-1-sulfonate);bis[4-(2-methoxyethoxy)phenyl]-phenylsulfanium;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium has a molecular weight of 3109.77 g/mol, XLogP of 32.98, 47 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(2-acetyloxy-1,1-difluoropropane-1-sulfonate);bis[4-(2-methoxyethoxy)phenyl]-phenylsulfanium;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium is sourced from PubChem (CID 158467332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).