2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate

C30H35F4O6S2- — CID 176604562

IUPAC2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F
InChIInChI=1S/C30H36F4O6S2/c31-24-26(33)30(41(35,36)37)27(34)25(32)28(24)40-42(38,39)29-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(29)20-14-8-3-9-15-20/h16-20H,1-15H2,(H,35,36,37)/p-1
InChIKeyPRUFNLCJONDAPR-UHFFFAOYSA-M
MW631.73 g/mol
LogP8.06
Rot. Bonds7

About 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate

2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate (PubChem CID 176604562) has the molecular formula C30H35F4O6S2- and a molecular weight of 631.73 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate
PubChem CID176604562
Molecular FormulaC30H35F4O6S2-
Molecular Weight631.73 g/mol
Exact Mass631.18
IUPAC Name2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F
InChIInChI=1S/C30H36F4O6S2/c31-24-26(33)30(41(35,36)37)27(34)25(32)28(24)40-42(38,39)29-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(29)20-14-8-3-9-15-20/h16-20H,1-15H2,(H,35,36,37)/p-1
InChIKeyPRUFNLCJONDAPR-UHFFFAOYSA-M
XLogP8.06
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.73
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate (CID 176604562) is 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate?
The InChIKey is PRUFNLCJONDAPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H36F4O6S2/c31-24-26(33)30(41(35,36)37)27(34)25(32)28(24)40-42(38,39)29-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(29)20-14-8-3-9-15-20/h16-20H,1-15H2,(H,35,36,37)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate has a molecular weight of 631.73 g/mol, XLogP of 8.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate is sourced from PubChem (CID 176604562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).