2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium

C35H39F5O6S2 — CID 158596134

IUPAC2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium
SMILESC.C.CCC(C)c1ccc(OCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H17F5O6S.2CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-9(2)10-4-6-11(7-5-10)25-8-12(21)26-13(14(16,17)18)15(19,20)27(22,23)24;;/h1-15H;4-7,9,13H,3,8H2,1-2H3,(H,22,23,24);2*1H4/q+1;;;/p-1
InChIKeyHVAWZDUTNVVOMI-UHFFFAOYSA-M
MW714.82 g/mol
LogP9.25
Rot. Bonds11

About 2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium

2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium (PubChem CID 158596134) has the molecular formula C35H39F5O6S2 and a molecular weight of 714.82 g/mol. Its IUPAC name is 2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium.

Molecular Properties

Compound Name2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium
PubChem CID158596134
Molecular FormulaC35H39F5O6S2
Molecular Weight714.82 g/mol
Exact Mass714.21
IUPAC Name2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium
SMILESC.C.CCC(C)c1ccc(OCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H17F5O6S.2CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-9(2)10-4-6-11(7-5-10)25-8-12(21)26-13(14(16,17)18)15(19,20)27(22,23)24;;/h1-15H;4-7,9,13H,3,8H2,1-2H3,(H,22,23,24);2*1H4/q+1;;;/p-1
InChIKeyHVAWZDUTNVVOMI-UHFFFAOYSA-M
XLogP9.25
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.82
LogP ≤ 59.25
H-Bond Donors ≤ 50
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'}

Analyze 2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium with MolForge

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Related Compounds

methyl (2R,3S)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate
CID 59052672
2-[4-[(Z)-3-(4-phenylphenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 10030099
2-[4-[(E)-3-(4-phenylphenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 10414813
Benzenesulfonylmethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 12852233
2-[2-[4-(Benzenesulfonyl)-3-fluorophenyl]-4-methylphenoxy]acetic acid
CID 16123612
2-[2-[2-Fluoro-4-(4-fluorophenyl)sulfonylphenyl]-4-methylphenoxy]acetic acid
CID 16123613
2-[2-[3-Fluoro-4-(4-fluorophenyl)sulfonylphenyl]-4-methylphenoxy]acetic acid
CID 16123726
1-[4-(Trifluoromethylsulfonyl)phenoxy]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]benzene
CID 18996449
1-[4-(Trifluoromethylsulfonyl)phenoxy]-4-[2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]benzene
CID 18996468
2-[4-[3,3-Bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]phenoxy]acetic acid
CID 21986643
2-[4-[2-Ethoxy-3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 21986653
2-[4-[2-[Bis[4-[4-(trifluoromethoxy)phenyl]phenyl]methylidene]butylsulfanyl]-2-methylphenoxy]acetic acid
CID 21986755

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium?
The IUPAC name of 2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium (CID 158596134) is 2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium.
What is the SMILES notation for 2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium?
The canonical SMILES for 2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium is C.C.CCC(C)c1ccc(OCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium?
The InChIKey is HVAWZDUTNVVOMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C15H17F5O6S.2CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-9(2)10-4-6-11(7-5-10)25-8-12(21)26-13(14(16,17)18)15(19,20)27(22,23)24;;/h1-15H;4-7,9,13H,3,8H2,1-2H3,(H,22,23,24);2*1H4/q+1;;;/p-1.
What are the key properties of 2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium?
2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium has a molecular weight of 714.82 g/mol, XLogP of 9.25, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium is sourced from PubChem (CID 158596134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).