2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate

C30H38FO6S2- — CID 176603169

IUPAC2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1F
InChIInChI=1S/C30H39FO6S2/c31-28-20-25(16-17-29(28)38(32,33)34)37-39(35,36)30-26(22-12-6-2-7-13-22)18-24(21-10-4-1-5-11-21)19-27(30)23-14-8-3-9-15-23/h16-23H,1-15H2,(H,32,33,34)/p-1
InChIKeyJNGLDZBKWUYWPG-UHFFFAOYSA-M
MW577.76 g/mol
LogP7.64
Rot. Bonds7

About 2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate

2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate (PubChem CID 176603169) has the molecular formula C30H38FO6S2- and a molecular weight of 577.76 g/mol. Its IUPAC name is 2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate.

Molecular Properties

Compound Name2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate
PubChem CID176603169
Molecular FormulaC30H38FO6S2-
Molecular Weight577.76 g/mol
Exact Mass577.21
IUPAC Name2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1F
InChIInChI=1S/C30H39FO6S2/c31-28-20-25(16-17-29(28)38(32,33)34)37-39(35,36)30-26(22-12-6-2-7-13-22)18-24(21-10-4-1-5-11-21)19-27(30)23-14-8-3-9-15-23/h16-23H,1-15H2,(H,32,33,34)/p-1
InChIKeyJNGLDZBKWUYWPG-UHFFFAOYSA-M
XLogP7.64
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.76
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-Fluoro-4-[3-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate
CID 57153448
[2-Fluoro-4-[1-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 2-methylbenzenesulfonate
CID 87583768
(2-Benzhydryl-6-fluorophenyl) 4-methylbenzenesulfonate
CID 88310906
(4-Benzhydryl-2-fluorophenyl) 4-methylbenzenesulfonate
CID 88310907
(4-Benzhydryl-2-fluorophenyl) 2-methylbenzenesulfonate
CID 88310908
(2,4,6-Tricyclohexylphenyl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate
CID 118067045
3-[4-Bis(4-cyclohexylphenyl)sulfoniophenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 154594493
Diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate
CID 161401643
(4-Fluorophenyl) 2-ethenyl-4-methylbenzenesulfonate
CID 176278566
2,6-Difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate
CID 176603017
2,6-Difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid
CID 176603018
2,3,5,6-Tetrafluoro-4-(2,4,6-tricyclopentylphenyl)sulfonyloxybenzenesulfonate
CID 176603122

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate?
The IUPAC name of 2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate (CID 176603169) is 2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate.
What is the SMILES notation for 2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate?
The canonical SMILES for 2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate is O=S(=O)([O-])c1ccc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1F.
What is the InChIKey of 2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate?
The InChIKey is JNGLDZBKWUYWPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H39FO6S2/c31-28-20-25(16-17-29(28)38(32,33)34)37-39(35,36)30-26(22-12-6-2-7-13-22)18-24(21-10-4-1-5-11-21)19-27(30)23-14-8-3-9-15-23/h16-23H,1-15H2,(H,32,33,34)/p-1.
What are the key properties of 2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate?
2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate has a molecular weight of 577.76 g/mol, XLogP of 7.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate is sourced from PubChem (CID 176603169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).