(4-methylsulfonylphenyl)-diphenylsulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate

C29H32O6S3 — CID 87108853

IUPAC(4-methylsulfonylphenyl)-diphenylsulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate
SMILESCC12CCC(C(S(=O)(=O)[O-])C1=O)C2(C)C.CS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17O2S2.C10H16O4S/c1-23(20,21)19-14-12-18(13-15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-9(2)6-4-5-10(9,3)8(11)7(6)15(12,13)14/h2-15H,1H3;6-7H,4-5H2,1-3H3,(H,12,13,14)/q+1;/p-1
InChIKeyOTJCWGQFYQTKLE-UHFFFAOYSA-M
MW572.77 g/mol
LogP5.11
Rot. Bonds5

About (4-methylsulfonylphenyl)-diphenylsulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate

(4-methylsulfonylphenyl)-diphenylsulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate (PubChem CID 87108853) has the molecular formula C29H32O6S3 and a molecular weight of 572.77 g/mol. Its IUPAC name is (4-methylsulfonylphenyl)-diphenylsulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate.

Molecular Properties

Compound Name(4-methylsulfonylphenyl)-diphenylsulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate
PubChem CID87108853
Molecular FormulaC29H32O6S3
Molecular Weight572.77 g/mol
Exact Mass572.14
IUPAC Name(4-methylsulfonylphenyl)-diphenylsulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate
SMILESCC12CCC(C(S(=O)(=O)[O-])C1=O)C2(C)C.CS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17O2S2.C10H16O4S/c1-23(20,21)19-14-12-18(13-15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-9(2)6-4-5-10(9,3)8(11)7(6)15(12,13)14/h2-15H,1H3;6-7H,4-5H2,1-3H3,(H,12,13,14)/q+1;/p-1
InChIKeyOTJCWGQFYQTKLE-UHFFFAOYSA-M
XLogP5.11
TPSA108.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.77
LogP ≤ 55.11
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'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylphenyl)-diphenylsulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate?
The IUPAC name of (4-methylsulfonylphenyl)-diphenylsulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate (CID 87108853) is (4-methylsulfonylphenyl)-diphenylsulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate.
What is the SMILES notation for (4-methylsulfonylphenyl)-diphenylsulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate?
The canonical SMILES for (4-methylsulfonylphenyl)-diphenylsulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate is CC12CCC(C(S(=O)(=O)[O-])C1=O)C2(C)C.CS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-methylsulfonylphenyl)-diphenylsulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate?
The InChIKey is OTJCWGQFYQTKLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17O2S2.C10H16O4S/c1-23(20,21)19-14-12-18(13-15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-9(2)6-4-5-10(9,3)8(11)7(6)15(12,13)14/h2-15H,1H3;6-7H,4-5H2,1-3H3,(H,12,13,14)/q+1;/p-1.
What are the key properties of (4-methylsulfonylphenyl)-diphenylsulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate?
(4-methylsulfonylphenyl)-diphenylsulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate has a molecular weight of 572.77 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylphenyl)-diphenylsulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate is sourced from PubChem (CID 87108853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).