(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium

C33H39F2O7S2+ — CID 157381954

IUPAC(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium
SMILESCC(OC(=O)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCCCCCO3)cc2)cc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C33H38F2O7S2/c1-23(33(34,35)44(37,38)39)42-30(36)24-9-15-27(16-10-24)43(28-17-11-25(12-18-28)31(2,3)4)29-19-13-26(14-20-29)32(5)40-21-7-6-8-22-41-32/h9-20,23H,6-8,21-22H2,1-5H3/p+1
InChIKeyHBPCWRUMGRDJSK-UHFFFAOYSA-O
MW649.80 g/mol
LogP7.50
Rot. Bonds8

About (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium

(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium (PubChem CID 157381954) has the molecular formula C33H39F2O7S2+ and a molecular weight of 649.80 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium
PubChem CID157381954
Molecular FormulaC33H39F2O7S2+
Molecular Weight649.80 g/mol
Exact Mass649.21
IUPAC Name(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium
SMILESCC(OC(=O)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCCCCCO3)cc2)cc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C33H38F2O7S2/c1-23(33(34,35)44(37,38)39)42-30(36)24-9-15-27(16-10-24)43(28-17-11-25(12-18-28)31(2,3)4)29-19-13-26(14-20-29)32(5)40-21-7-6-8-22-41-32/h9-20,23H,6-8,21-22H2,1-5H3/p+1
InChIKeyHBPCWRUMGRDJSK-UHFFFAOYSA-O
XLogP7.50
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.80
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)oxycarbonylphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium?
The IUPAC name of (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium (CID 157381954) is (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium.
What is the SMILES notation for (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium?
The canonical SMILES for (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium is CC(OC(=O)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCCCCCO3)cc2)cc1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium?
The InChIKey is HBPCWRUMGRDJSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H38F2O7S2/c1-23(33(34,35)44(37,38)39)42-30(36)24-9-15-27(16-10-24)43(28-17-11-25(12-18-28)31(2,3)4)29-19-13-26(14-20-29)32(5)40-21-7-6-8-22-41-32/h9-20,23H,6-8,21-22H2,1-5H3/p+1.
What are the key properties of (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium?
(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium has a molecular weight of 649.80 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium is sourced from PubChem (CID 157381954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).