[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[5-methyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfanium

C27H26F5O6S2+ — CID 158625453

IUPAC[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[5-methyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfanium
SMILESCC(Oc1ccc([S+](c2ccccc2)c2ccc(C3OCC(C)(C(F)(F)F)CO3)cc2)cc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C27H25F5O6S2/c1-18(26(28,29)40(33,34)35)38-20-10-14-23(15-11-20)39(21-6-4-3-5-7-21)22-12-8-19(9-13-22)24-36-16-25(2,17-37-24)27(30,31)32/h3-15,18,24H,16-17H2,1-2H3/p+1
InChIKeyPKOLIOJWXXADCG-UHFFFAOYSA-O
MW605.62 g/mol
LogP6.64
Rot. Bonds8

About [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[5-methyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfanium

[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[5-methyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfanium (PubChem CID 158625453) has the molecular formula C27H26F5O6S2+ and a molecular weight of 605.62 g/mol. Its IUPAC name is [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[5-methyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfanium.

Molecular Properties

Compound Name[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[5-methyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfanium
PubChem CID158625453
Molecular FormulaC27H26F5O6S2+
Molecular Weight605.62 g/mol
Exact Mass605.11
IUPAC Name[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[5-methyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfanium
SMILESCC(Oc1ccc([S+](c2ccccc2)c2ccc(C3OCC(C)(C(F)(F)F)CO3)cc2)cc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C27H25F5O6S2/c1-18(26(28,29)40(33,34)35)38-20-10-14-23(15-11-20)39(21-6-4-3-5-7-21)22-12-8-19(9-13-22)24-36-16-25(2,17-37-24)27(30,31)32/h3-15,18,24H,16-17H2,1-2H3/p+1
InChIKeyPKOLIOJWXXADCG-UHFFFAOYSA-O
XLogP6.64
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.62
LogP ≤ 56.64
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-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[5-methyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfanium?
The IUPAC name of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[5-methyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfanium (CID 158625453) is [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[5-methyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfanium.
What is the SMILES notation for [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[5-methyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfanium?
The canonical SMILES for [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[5-methyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfanium is CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3OCC(C)(C(F)(F)F)CO3)cc2)cc1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[5-methyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfanium?
The InChIKey is PKOLIOJWXXADCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H25F5O6S2/c1-18(26(28,29)40(33,34)35)38-20-10-14-23(15-11-20)39(21-6-4-3-5-7-21)22-12-8-19(9-13-22)24-36-16-25(2,17-37-24)27(30,31)32/h3-15,18,24H,16-17H2,1-2H3/p+1.
What are the key properties of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[5-methyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfanium?
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[5-methyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfanium has a molecular weight of 605.62 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[5-methyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfanium is sourced from PubChem (CID 158625453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).