2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonic acid

C27H30F4O6S2 — CID 176603123

IUPAC2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(OS(=O)(=O)c2c(C3CCCC3)cc(C3CCCC3)cc2C2CCCC2)c(F)c1F
InChIInChI=1S/C27H30F4O6S2/c28-21-23(30)27(38(32,33)34)24(31)22(29)25(21)37-39(35,36)26-19(16-9-3-4-10-16)13-18(15-7-1-2-8-15)14-20(26)17-11-5-6-12-17/h13-17H,1-12H2,(H,32,33,34)
InChIKeyFNYRQSJUCXMRJP-UHFFFAOYSA-N
MW590.66 g/mol
LogP7.23
Rot. Bonds7

About 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonic acid (PubChem CID 176603123) has the molecular formula C27H30F4O6S2 and a molecular weight of 590.66 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonic acid
PubChem CID176603123
Molecular FormulaC27H30F4O6S2
Molecular Weight590.66 g/mol
Exact Mass590.14
IUPAC Name2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(OS(=O)(=O)c2c(C3CCCC3)cc(C3CCCC3)cc2C2CCCC2)c(F)c1F
InChIInChI=1S/C27H30F4O6S2/c28-21-23(30)27(38(32,33)34)24(31)22(29)25(21)37-39(35,36)26-19(16-9-3-4-10-16)13-18(15-7-1-2-8-15)14-20(26)17-11-5-6-12-17/h13-17H,1-12H2,(H,32,33,34)
InChIKeyFNYRQSJUCXMRJP-UHFFFAOYSA-N
XLogP7.23
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.66
LogP ≤ 57.23
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-tricyclopentylphenyl)sulfonyloxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonic acid (CID 176603123) is 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonic acid is O=S(=O)(O)c1c(F)c(F)c(OS(=O)(=O)c2c(C3CCCC3)cc(C3CCCC3)cc2C2CCCC2)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonic acid?
The InChIKey is FNYRQSJUCXMRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4O6S2/c28-21-23(30)27(38(32,33)34)24(31)22(29)25(21)37-39(35,36)26-19(16-9-3-4-10-16)13-18(15-7-1-2-8-15)14-20(26)17-11-5-6-12-17/h13-17H,1-12H2,(H,32,33,34).
What are the key properties of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonic acid has a molecular weight of 590.66 g/mol, XLogP of 7.23, 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-tricyclopentylphenyl)sulfonyloxybenzenesulfonic acid is sourced from PubChem (CID 176603123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).