2-[1-[[4-(4-tert-butylphenyl)phenyl]-phenylsulfonio]naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate

C36H29F5O5S2 — CID 142692518

IUPAC2-[1-[[4-(4-tert-butylphenyl)phenyl]-phenylsulfonio]naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
SMILESCC(C)(C)c1ccc(-c2ccc([S+](c3ccccc3)c3c(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])ccc4ccccc34)cc2)cc1
InChIInChI=1S/C36H29F5O5S2/c1-34(2,3)26-18-13-23(14-19-26)24-15-20-28(21-16-24)47(27-10-5-4-6-11-27)31-29-12-8-7-9-25(29)17-22-30(31)32(42)46-33(35(37,38)39)36(40,41)48(43,44)45/h4-22,33H,1-3H3
InChIKeyCNXANZGCMKUIRL-UHFFFAOYSA-N
MW700.75 g/mol
LogP9.13
Rot. Bonds8

About 2-[1-[[4-(4-tert-butylphenyl)phenyl]-phenylsulfonio]naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate

2-[1-[[4-(4-tert-butylphenyl)phenyl]-phenylsulfonio]naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 142692518) has the molecular formula C36H29F5O5S2 and a molecular weight of 700.75 g/mol. Its IUPAC name is 2-[1-[[4-(4-tert-butylphenyl)phenyl]-phenylsulfonio]naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-[1-[[4-(4-tert-butylphenyl)phenyl]-phenylsulfonio]naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
PubChem CID142692518
Molecular FormulaC36H29F5O5S2
Molecular Weight700.75 g/mol
Exact Mass700.14
IUPAC Name2-[1-[[4-(4-tert-butylphenyl)phenyl]-phenylsulfonio]naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
SMILESCC(C)(C)c1ccc(-c2ccc([S+](c3ccccc3)c3c(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])ccc4ccccc34)cc2)cc1
InChIInChI=1S/C36H29F5O5S2/c1-34(2,3)26-18-13-23(14-19-26)24-15-20-28(21-16-24)47(27-10-5-4-6-11-27)31-29-12-8-7-9-25(29)17-22-30(31)32(42)46-33(35(37,38)39)36(40,41)48(43,44)45/h4-22,33H,1-3H3
InChIKeyCNXANZGCMKUIRL-UHFFFAOYSA-N
XLogP9.13
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.75
LogP ≤ 59.13
H-Bond Donors ≤ 50
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 2-[1-[[4-(4-tert-butylphenyl)phenyl]-phenylsulfonio]naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The IUPAC name of 2-[1-[[4-(4-tert-butylphenyl)phenyl]-phenylsulfonio]naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate (CID 142692518) is 2-[1-[[4-(4-tert-butylphenyl)phenyl]-phenylsulfonio]naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate.
What is the SMILES notation for 2-[1-[[4-(4-tert-butylphenyl)phenyl]-phenylsulfonio]naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The canonical SMILES for 2-[1-[[4-(4-tert-butylphenyl)phenyl]-phenylsulfonio]naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate is CC(C)(C)c1ccc(-c2ccc([S+](c3ccccc3)c3c(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])ccc4ccccc34)cc2)cc1.
What is the InChIKey of 2-[1-[[4-(4-tert-butylphenyl)phenyl]-phenylsulfonio]naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The InChIKey is CNXANZGCMKUIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F5O5S2/c1-34(2,3)26-18-13-23(14-19-26)24-15-20-28(21-16-24)47(27-10-5-4-6-11-27)31-29-12-8-7-9-25(29)17-22-30(31)32(42)46-33(35(37,38)39)36(40,41)48(43,44)45/h4-22,33H,1-3H3.
What are the key properties of 2-[1-[[4-(4-tert-butylphenyl)phenyl]-phenylsulfonio]naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
2-[1-[[4-(4-tert-butylphenyl)phenyl]-phenylsulfonio]naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 700.75 g/mol, XLogP of 9.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(4-tert-butylphenyl)phenyl]-phenylsulfonio]naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate is sourced from PubChem (CID 142692518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).