2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid

C30H39FO6S2 — CID 176603170

IUPAC2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid
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)
InChIKeyJNGLDZBKWUYWPG-UHFFFAOYSA-N
MW578.77 g/mol
LogP7.98
Rot. Bonds7

About 2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid

2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid (PubChem CID 176603170) has the molecular formula C30H39FO6S2 and a molecular weight of 578.77 g/mol. Its IUPAC name is 2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid.

Molecular Properties

Compound Name2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid
PubChem CID176603170
Molecular FormulaC30H39FO6S2
Molecular Weight578.77 g/mol
Exact Mass578.22
IUPAC Name2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid
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)
InChIKeyJNGLDZBKWUYWPG-UHFFFAOYSA-N
XLogP7.98
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.77
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid?
The IUPAC name of 2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid (CID 176603170) is 2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid.
What is the SMILES notation for 2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid?
The canonical SMILES for 2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid 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)sulfonyloxybenzenesulfonic acid?
The InChIKey is JNGLDZBKWUYWPG-UHFFFAOYSA-N. 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).
What are the key properties of 2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid?
2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid has a molecular weight of 578.77 g/mol, XLogP of 7.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid is sourced from PubChem (CID 176603170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).