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

C27H29F4O6S2- — CID 176603122

IUPAC2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonate
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)/p-1
InChIKeyFNYRQSJUCXMRJP-UHFFFAOYSA-M
MW589.65 g/mol
LogP6.89
Rot. Bonds7

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

2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonate (PubChem CID 176603122) has the molecular formula C27H29F4O6S2- and a molecular weight of 589.65 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonate
PubChem CID176603122
Molecular FormulaC27H29F4O6S2-
Molecular Weight589.65 g/mol
Exact Mass589.13
IUPAC Name2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonate
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)/p-1
InChIKeyFNYRQSJUCXMRJP-UHFFFAOYSA-M
XLogP6.89
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.65
LogP ≤ 56.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonate (CID 176603122) is 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonate 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)sulfonyloxybenzenesulfonate?
The InChIKey is FNYRQSJUCXMRJP-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonate has a molecular weight of 589.65 g/mol, XLogP of 6.89, 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-tricyclopentylphenyl)sulfonyloxybenzenesulfonate is sourced from PubChem (CID 176603122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).