disodium;5-bromo-4,4,5,5-tetrafluoropentan-1-ol;methanesulfonate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfinate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate;triphenylsulfanium

C34H39BrF12Na2O11S4 — CID 158888286

IUPACdisodium;5-bromo-4,4,5,5-tetrafluoropentan-1-ol;methanesulfonate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfinate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate;triphenylsulfanium
SMILESCS(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)(F)CCCO.O=S([O-])C(F)(F)C(F)(F)CCCO.OCCCC(F)(F)C(F)(F)Br.[Na+].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C5H7BrF4O.C5H8F4O4S.C5H8F4O3S.CH4O3S.2Na/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-5(9,10)4(7,8)2-1-3-11;6-4(7,2-1-3-10)5(8,9)14(11,12)13;6-4(7,2-1-3-10)5(8,9)13(11)12;1-5(2,3)4;;/h1-15H;11H,1-3H2;10H,1-3H2,(H,11,12,13);10H,1-3H2,(H,11,12);1H3,(H,2,3,4);;/q+1;;;;;2*+1/p-3
InChIKeyNVWPTAUUVJZOSO-UHFFFAOYSA-K
MW1105.80 g/mol
LogP1.73
Rot. Bonds17

About disodium;5-bromo-4,4,5,5-tetrafluoropentan-1-ol;methanesulfonate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfinate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate;triphenylsulfanium

disodium;5-bromo-4,4,5,5-tetrafluoropentan-1-ol;methanesulfonate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfinate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate;triphenylsulfanium (PubChem CID 158888286) has the molecular formula C34H39BrF12Na2O11S4 and a molecular weight of 1105.80 g/mol. Its IUPAC name is disodium;5-bromo-4,4,5,5-tetrafluoropentan-1-ol;methanesulfonate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfinate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Namedisodium;5-bromo-4,4,5,5-tetrafluoropentan-1-ol;methanesulfonate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfinate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate;triphenylsulfanium
PubChem CID158888286
Molecular FormulaC34H39BrF12Na2O11S4
Molecular Weight1105.80 g/mol
Exact Mass1104.02
IUPAC Namedisodium;5-bromo-4,4,5,5-tetrafluoropentan-1-ol;methanesulfonate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfinate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate;triphenylsulfanium
SMILESCS(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)(F)CCCO.O=S([O-])C(F)(F)C(F)(F)CCCO.OCCCC(F)(F)C(F)(F)Br.[Na+].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C5H7BrF4O.C5H8F4O4S.C5H8F4O3S.CH4O3S.2Na/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-5(9,10)4(7,8)2-1-3-11;6-4(7,2-1-3-10)5(8,9)14(11,12)13;6-4(7,2-1-3-10)5(8,9)13(11)12;1-5(2,3)4;;/h1-15H;11H,1-3H2;10H,1-3H2,(H,11,12,13);10H,1-3H2,(H,11,12);1H3,(H,2,3,4);;/q+1;;;;;2*+1/p-3
InChIKeyNVWPTAUUVJZOSO-UHFFFAOYSA-K
XLogP1.73
TPSA215.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.80
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;5-bromo-4,4,5,5-tetrafluoropentan-1-ol;methanesulfonate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfinate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate;triphenylsulfanium?
The IUPAC name of disodium;5-bromo-4,4,5,5-tetrafluoropentan-1-ol;methanesulfonate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfinate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate;triphenylsulfanium (CID 158888286) is disodium;5-bromo-4,4,5,5-tetrafluoropentan-1-ol;methanesulfonate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfinate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for disodium;5-bromo-4,4,5,5-tetrafluoropentan-1-ol;methanesulfonate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfinate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for disodium;5-bromo-4,4,5,5-tetrafluoropentan-1-ol;methanesulfonate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfinate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate;triphenylsulfanium is CS(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)(F)CCCO.O=S([O-])C(F)(F)C(F)(F)CCCO.OCCCC(F)(F)C(F)(F)Br.[Na+].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of disodium;5-bromo-4,4,5,5-tetrafluoropentan-1-ol;methanesulfonate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfinate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate;triphenylsulfanium?
The InChIKey is NVWPTAUUVJZOSO-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H15S.C5H7BrF4O.C5H8F4O4S.C5H8F4O3S.CH4O3S.2Na/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-5(9,10)4(7,8)2-1-3-11;6-4(7,2-1-3-10)5(8,9)14(11,12)13;6-4(7,2-1-3-10)5(8,9)13(11)12;1-5(2,3)4;;/h1-15H;11H,1-3H2;10H,1-3H2,(H,11,12,13);10H,1-3H2,(H,11,12);1H3,(H,2,3,4);;/q+1;;;;;2*+1/p-3.
What are the key properties of disodium;5-bromo-4,4,5,5-tetrafluoropentan-1-ol;methanesulfonate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfinate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate;triphenylsulfanium?
disodium;5-bromo-4,4,5,5-tetrafluoropentan-1-ol;methanesulfonate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfinate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate;triphenylsulfanium has a molecular weight of 1105.80 g/mol, XLogP of 1.73, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-bromo-4,4,5,5-tetrafluoropentan-1-ol;methanesulfonate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfinate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 158888286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).