bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate

C41H34F6O9S4 — CID 158586856

IUPACbis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate
SMILESCS(=O)(=O)c1c(F)cc([S+](c2ccccc2)c2cc(F)c(S(C)(=O)=O)c(F)c2)cc1F.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C21H20F2O5S.C20H15F4O4S3/c22-21(23,29(25,26)27)10-5-11-28-20(24)18-12-17-13-6-1-3-8-15(13)19(18)16-9-4-2-7-14(16)17;1-30(25,26)19-15(21)8-13(9-16(19)22)29(12-6-4-3-5-7-12)14-10-17(23)20(18(24)11-14)31(2,27)28/h1-4,6-9,17-19H,5,10-12H2,(H,25,26,27);3-11H,1-2H3/q;+1/p-1
InChIKeyHTXYHRXTIMDWTM-UHFFFAOYSA-M
MW912.97 g/mol
LogP7.89
Rot. Bonds11

About bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate

bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate (PubChem CID 158586856) has the molecular formula C41H34F6O9S4 and a molecular weight of 912.97 g/mol. Its IUPAC name is bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate.

Molecular Properties

Compound Namebis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate
PubChem CID158586856
Molecular FormulaC41H34F6O9S4
Molecular Weight912.97 g/mol
Exact Mass912.10
IUPAC Namebis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate
SMILESCS(=O)(=O)c1c(F)cc([S+](c2ccccc2)c2cc(F)c(S(C)(=O)=O)c(F)c2)cc1F.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C21H20F2O5S.C20H15F4O4S3/c22-21(23,29(25,26)27)10-5-11-28-20(24)18-12-17-13-6-1-3-8-15(13)19(18)16-9-4-2-7-14(16)17;1-30(25,26)19-15(21)8-13(9-16(19)22)29(12-6-4-3-5-7-12)14-10-17(23)20(18(24)11-14)31(2,27)28/h1-4,6-9,17-19H,5,10-12H2,(H,25,26,27);3-11H,1-2H3/q;+1/p-1
InChIKeyHTXYHRXTIMDWTM-UHFFFAOYSA-M
XLogP7.89
TPSA151.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.97
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate?
The IUPAC name of bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate (CID 158586856) is bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate.
What is the SMILES notation for bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate?
The canonical SMILES for bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate is CS(=O)(=O)c1c(F)cc([S+](c2ccccc2)c2cc(F)c(S(C)(=O)=O)c(F)c2)cc1F.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate?
The InChIKey is HTXYHRXTIMDWTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20F2O5S.C20H15F4O4S3/c22-21(23,29(25,26)27)10-5-11-28-20(24)18-12-17-13-6-1-3-8-15(13)19(18)16-9-4-2-7-14(16)17;1-30(25,26)19-15(21)8-13(9-16(19)22)29(12-6-4-3-5-7-12)14-10-17(23)20(18(24)11-14)31(2,27)28/h1-4,6-9,17-19H,5,10-12H2,(H,25,26,27);3-11H,1-2H3/q;+1/p-1.
What are the key properties of bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate?
bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate has a molecular weight of 912.97 g/mol, XLogP of 7.89, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate is sourced from PubChem (CID 158586856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).