(4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium

C31H37F2O6S2+ — CID 155623574

IUPAC(4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium
SMILESCC1(C)COC(C)(c2ccc([S+](c3ccc(OCC(F)(F)S(=O)(=O)O)cc3)c3ccc(C(C)(C)C)cc3)cc2)OC1
InChIInChI=1S/C31H36F2O6S2/c1-28(2,3)22-7-13-25(14-8-22)40(27-17-11-24(12-18-27)37-21-31(32,33)41(34,35)36)26-15-9-23(10-16-26)30(6)38-19-29(4,5)20-39-30/h7-18H,19-21H2,1-6H3/p+1
InChIKeyZLAOTFCOVCMXKE-UHFFFAOYSA-O
MW607.76 g/mol
LogP7.18
Rot. Bonds8

About (4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium

(4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium (PubChem CID 155623574) has the molecular formula C31H37F2O6S2+ and a molecular weight of 607.76 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium
PubChem CID155623574
Molecular FormulaC31H37F2O6S2+
Molecular Weight607.76 g/mol
Exact Mass607.20
IUPAC Name(4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium
SMILESCC1(C)COC(C)(c2ccc([S+](c3ccc(OCC(F)(F)S(=O)(=O)O)cc3)c3ccc(C(C)(C)C)cc3)cc2)OC1
InChIInChI=1S/C31H36F2O6S2/c1-28(2,3)22-7-13-25(14-8-22)40(27-17-11-24(12-18-27)37-21-31(32,33)41(34,35)36)26-15-9-23(10-16-26)30(6)38-19-29(4,5)20-39-30/h7-18H,19-21H2,1-6H3/p+1
InChIKeyZLAOTFCOVCMXKE-UHFFFAOYSA-O
XLogP7.18
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.76
LogP ≤ 57.18
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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Related Compounds

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[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(trifluoromethanesulfonate)
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CID 21863671
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(4-Butoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 22316225
Bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium?
The IUPAC name of (4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium (CID 155623574) is (4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium.
What is the SMILES notation for (4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium?
The canonical SMILES for (4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium is CC1(C)COC(C)(c2ccc([S+](c3ccc(OCC(F)(F)S(=O)(=O)O)cc3)c3ccc(C(C)(C)C)cc3)cc2)OC1.
What is the InChIKey of (4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium?
The InChIKey is ZLAOTFCOVCMXKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H36F2O6S2/c1-28(2,3)22-7-13-25(14-8-22)40(27-17-11-24(12-18-27)37-21-31(32,33)41(34,35)36)26-15-9-23(10-16-26)30(6)38-19-29(4,5)20-39-30/h7-18H,19-21H2,1-6H3/p+1.
What are the key properties of (4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium?
(4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium has a molecular weight of 607.76 g/mol, XLogP of 7.18, 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-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium is sourced from PubChem (CID 155623574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).