phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium

C32H37F4O6S2+ — CID 155623552

IUPACphenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium
SMILESCC(C)C1OC(C)(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)O)cc3)cc2)OCC1(C)C
InChIInChI=1S/C32H36F4O6S2/c1-22(2)28-29(3,4)21-41-30(5,42-28)23-11-15-26(16-12-23)43(25-9-7-6-8-10-25)27-17-13-24(14-18-27)40-20-19-31(33,34)32(35,36)44(37,38)39/h6-18,22,28H,19-21H2,1-5H3/p+1
InChIKeyNMBGVYGNVVMSPK-UHFFFAOYSA-O
MW657.77 g/mol
LogP7.94
Rot. Bonds11

About phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium

phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium (PubChem CID 155623552) has the molecular formula C32H37F4O6S2+ and a molecular weight of 657.77 g/mol. Its IUPAC name is phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium.

Molecular Properties

Compound Namephenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium
PubChem CID155623552
Molecular FormulaC32H37F4O6S2+
Molecular Weight657.77 g/mol
Exact Mass657.20
IUPAC Namephenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium
SMILESCC(C)C1OC(C)(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)O)cc3)cc2)OCC1(C)C
InChIInChI=1S/C32H36F4O6S2/c1-22(2)28-29(3,4)21-41-30(5,42-28)23-11-15-26(16-12-23)43(25-9-7-6-8-10-25)27-17-13-24(14-18-27)40-20-19-31(33,34)32(35,36)44(37,38)39/h6-18,22,28H,19-21H2,1-5H3/p+1
InChIKeyNMBGVYGNVVMSPK-UHFFFAOYSA-O
XLogP7.94
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.77
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium?
The IUPAC name of phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium (CID 155623552) is phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium.
What is the SMILES notation for phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium?
The canonical SMILES for phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium is CC(C)C1OC(C)(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)O)cc3)cc2)OCC1(C)C.
What is the InChIKey of phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium?
The InChIKey is NMBGVYGNVVMSPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H36F4O6S2/c1-22(2)28-29(3,4)21-41-30(5,42-28)23-11-15-26(16-12-23)43(25-9-7-6-8-10-25)27-17-13-24(14-18-27)40-20-19-31(33,34)32(35,36)44(37,38)39/h6-18,22,28H,19-21H2,1-5H3/p+1.
What are the key properties of phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium?
phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium has a molecular weight of 657.77 g/mol, XLogP of 7.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium is sourced from PubChem (CID 155623552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).