2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)sulfonylbenzenesulfonic acid

C30H36F4O6S2 — CID 118069746

IUPAC2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)sulfonylbenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(S(=O)(=O)Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F
InChIInChI=1S/C30H36F4O6S2/c31-24-26(33)30(27(34)25(32)29(24)41(35,36)37)42(38,39)40-28-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(28)20-14-8-3-9-15-20/h16-20H,1-15H2,(H,35,36,37)
InChIKeyITNICXBDKCLDMH-UHFFFAOYSA-N
MW632.74 g/mol
LogP8.40
Rot. Bonds7

About 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)sulfonylbenzenesulfonic acid

2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)sulfonylbenzenesulfonic acid (PubChem CID 118069746) has the molecular formula C30H36F4O6S2 and a molecular weight of 632.74 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)sulfonylbenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)sulfonylbenzenesulfonic acid
PubChem CID118069746
Molecular FormulaC30H36F4O6S2
Molecular Weight632.74 g/mol
Exact Mass632.19
IUPAC Name2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)sulfonylbenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(S(=O)(=O)Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F
InChIInChI=1S/C30H36F4O6S2/c31-24-26(33)30(27(34)25(32)29(24)41(35,36)37)42(38,39)40-28-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(28)20-14-8-3-9-15-20/h16-20H,1-15H2,(H,35,36,37)
InChIKeyITNICXBDKCLDMH-UHFFFAOYSA-N
XLogP8.40
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.74
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)sulfonylbenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)sulfonylbenzenesulfonic acid (CID 118069746) is 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)sulfonylbenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)sulfonylbenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)sulfonylbenzenesulfonic acid is O=S(=O)(O)c1c(F)c(F)c(S(=O)(=O)Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)sulfonylbenzenesulfonic acid?
The InChIKey is ITNICXBDKCLDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4O6S2/c31-24-26(33)30(27(34)25(32)29(24)41(35,36)37)42(38,39)40-28-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(28)20-14-8-3-9-15-20/h16-20H,1-15H2,(H,35,36,37).
What are the key properties of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)sulfonylbenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)sulfonylbenzenesulfonic acid has a molecular weight of 632.74 g/mol, XLogP of 8.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)sulfonylbenzenesulfonic acid is sourced from PubChem (CID 118069746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).