(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,4-dimethyl-1,3-dioxepan-2-yl)phenyl]sulfanium

C32H39F2O6S2+ — CID 158636531

IUPAC(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,4-dimethyl-1,3-dioxepan-2-yl)phenyl]sulfanium
SMILESCC1CCCOC(C)(c2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)O)cc3)c3ccc(C(C)(C)C)cc3)cc2)O1
InChIInChI=1S/C32H38F2O6S2/c1-22-8-7-21-38-31(6,40-22)25-11-17-28(18-12-25)41(27-15-9-24(10-16-27)30(3,4)5)29-19-13-26(14-20-29)39-23(2)32(33,34)42(35,36)37/h9-20,22-23H,7-8,21H2,1-6H3/p+1
InChIKeyNHGQFQKBNLLFRU-UHFFFAOYSA-O
MW621.79 g/mol
LogP7.72
Rot. Bonds8

About (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,4-dimethyl-1,3-dioxepan-2-yl)phenyl]sulfanium

(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,4-dimethyl-1,3-dioxepan-2-yl)phenyl]sulfanium (PubChem CID 158636531) has the molecular formula C32H39F2O6S2+ and a molecular weight of 621.79 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,4-dimethyl-1,3-dioxepan-2-yl)phenyl]sulfanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,4-dimethyl-1,3-dioxepan-2-yl)phenyl]sulfanium
PubChem CID158636531
Molecular FormulaC32H39F2O6S2+
Molecular Weight621.79 g/mol
Exact Mass621.22
IUPAC Name(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,4-dimethyl-1,3-dioxepan-2-yl)phenyl]sulfanium
SMILESCC1CCCOC(C)(c2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)O)cc3)c3ccc(C(C)(C)C)cc3)cc2)O1
InChIInChI=1S/C32H38F2O6S2/c1-22-8-7-21-38-31(6,40-22)25-11-17-28(18-12-25)41(27-15-9-24(10-16-27)30(3,4)5)29-19-13-26(14-20-29)39-23(2)32(33,34)42(35,36)37/h9-20,22-23H,7-8,21H2,1-6H3/p+1
InChIKeyNHGQFQKBNLLFRU-UHFFFAOYSA-O
XLogP7.72
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.79
LogP ≤ 57.72
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,4-dimethyl-1,3-dioxepan-2-yl)phenyl]sulfanium?
The IUPAC name of (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,4-dimethyl-1,3-dioxepan-2-yl)phenyl]sulfanium (CID 158636531) is (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,4-dimethyl-1,3-dioxepan-2-yl)phenyl]sulfanium.
What is the SMILES notation for (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,4-dimethyl-1,3-dioxepan-2-yl)phenyl]sulfanium?
The canonical SMILES for (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,4-dimethyl-1,3-dioxepan-2-yl)phenyl]sulfanium is CC1CCCOC(C)(c2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)O)cc3)c3ccc(C(C)(C)C)cc3)cc2)O1.
What is the InChIKey of (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,4-dimethyl-1,3-dioxepan-2-yl)phenyl]sulfanium?
The InChIKey is NHGQFQKBNLLFRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H38F2O6S2/c1-22-8-7-21-38-31(6,40-22)25-11-17-28(18-12-25)41(27-15-9-24(10-16-27)30(3,4)5)29-19-13-26(14-20-29)39-23(2)32(33,34)42(35,36)37/h9-20,22-23H,7-8,21H2,1-6H3/p+1.
What are the key properties of (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,4-dimethyl-1,3-dioxepan-2-yl)phenyl]sulfanium?
(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,4-dimethyl-1,3-dioxepan-2-yl)phenyl]sulfanium has a molecular weight of 621.79 g/mol, XLogP of 7.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,4-dimethyl-1,3-dioxepan-2-yl)phenyl]sulfanium is sourced from PubChem (CID 158636531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).