2-benzoyloxyethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;pentakis(triphenylsulfanium)

C170H164F4O24S10 — CID 161134813

About 2-benzoyloxyethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;pentakis(triphenylsulfanium)

2-benzoyloxyethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;pentakis(triphenylsulfanium) (PubChem CID 161134813) has the molecular formula C170H164F4O24S10 and a molecular weight of 2987.82 g/mol. Its IUPAC name is 2-benzoyloxyethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;pentakis(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-benzoyloxyethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;pentakis(triphenylsulfanium)
• PubChem CID: 161134813
• Molecular Formula: C170H164F4O24S10
• Molecular Weight: 2987.82 g/mol
• Exact Mass: 2984.88
• IUPAC Name: 2-benzoyloxyethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;pentakis(triphenylsulfanium)
• SMILES: CC(C)(C)c1cc(C(=O)OCCS(=O)(=O)[O-])cc(C(C)(C)C)c1.CC(C)(C)c1cc(C(=O)OCCS(=O)(=O)[O-])cc(C(C)(C)C)c1O.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.O=C(OCCS(=O)(=O)[O-])c1ccccc1.O=S(=O)([O-])C(F)(F)CC1CC2c3ccccc3C1c1ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C19H16F2O5S.C18H16F2O3S.5C18H15S.C17H26O6S.C17H26O5S.C9H10O5S/c20-19(21,27(23,24)25)10-26-18(22)16-9-15-11-5-1-3-7-13(11)17(16)14-8-4-2-6-12(14)15;19-18(20,24(21,22)23)10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16(2,3)12-9-11(10-13(14(12)18)17(4,5)6)15(19)23-7-8-24(20,21)22;1-16(2,3)13-9-12(10-14(11-13)17(4,5)6)15(18)22-7-8-23(19,20)21;10-9(8-4-2-1-3-5-8)14-6-7-15(11,12)13/h1-8,15-17H,9-10H2,(H,23,24,25);1-8,11,16-17H,9-10H2,(H,21,22,23);5*1-15H;9-10,18H,7-8H2,1-6H3,(H,20,21,22);9-11H,7-8H2,1-6H3,(H,19,20,21);1-5H,6-7H2,(H,11,12,13)/q;;5*+1;;;/p-5
• InChIKey: UMQPLXOEAPSNMT-UHFFFAOYSA-I
• XLogP: 36.75
• TPSA: 411.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 34
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2987.82
LogP ≤ 5	36.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxyethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;pentakis(triphenylsulfanium)?

The IUPAC name of 2-benzoyloxyethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;pentakis(triphenylsulfanium) (CID 161134813) is 2-benzoyloxyethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;pentakis(triphenylsulfanium).

What is the SMILES notation for 2-benzoyloxyethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;pentakis(triphenylsulfanium)?

The canonical SMILES for 2-benzoyloxyethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;pentakis(triphenylsulfanium) is CC(C)(C)c1cc(C(=O)OCCS(=O)(=O)[O-])cc(C(C)(C)C)c1.CC(C)(C)c1cc(C(=O)OCCS(=O)(=O)[O-])cc(C(C)(C)C)c1O.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.O=C(OCCS(=O)(=O)[O-])c1ccccc1.O=S(=O)([O-])C(F)(F)CC1CC2c3ccccc3C1c1ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-benzoyloxyethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;pentakis(triphenylsulfanium)?

The InChIKey is UMQPLXOEAPSNMT-UHFFFAOYSA-I. The full InChI is InChI=1S/C19H16F2O5S.C18H16F2O3S.5C18H15S.C17H26O6S.C17H26O5S.C9H10O5S/c20-19(21,27(23,24)25)10-26-18(22)16-9-15-11-5-1-3-7-13(11)17(16)14-8-4-2-6-12(14)15;19-18(20,24(21,22)23)10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16(2,3)12-9-11(10-13(14(12)18)17(4,5)6)15(19)23-7-8-24(20,21)22;1-16(2,3)13-9-12(10-14(11-13)17(4,5)6)15(18)22-7-8-23(19,20)21;10-9(8-4-2-1-3-5-8)14-6-7-15(11,12)13/h1-8,15-17H,9-10H2,(H,23,24,25);1-8,11,16-17H,9-10H2,(H,21,22,23);5*1-15H;9-10,18H,7-8H2,1-6H3,(H,20,21,22);9-11H,7-8H2,1-6H3,(H,19,20,21);1-5H,6-7H2,(H,11,12,13)/q;;5*+1;;;/p-5.

What are the key properties of 2-benzoyloxyethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;pentakis(triphenylsulfanium)?

2-benzoyloxyethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;pentakis(triphenylsulfanium) has a molecular weight of 2987.82 g/mol, XLogP of 36.75, 34 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzoyloxyethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;pentakis(triphenylsulfanium) is sourced from PubChem (CID 161134813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).