2,6-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid

C30H38F2O6S2 — CID 176603018

IUPAC2,6-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)ccc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c1F
InChIInChI=1S/C30H38F2O6S2/c31-26-16-17-27(28(32)30(26)39(33,34)35)38-40(36,37)29-24(21-12-6-2-7-13-21)18-23(20-10-4-1-5-11-20)19-25(29)22-14-8-3-9-15-22/h16-22H,1-15H2,(H,33,34,35)
InChIKeyQKCFKZJWZXCCSN-UHFFFAOYSA-N
MW596.76 g/mol
LogP8.12
Rot. Bonds7

About 2,6-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid

2,6-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid (PubChem CID 176603018) has the molecular formula C30H38F2O6S2 and a molecular weight of 596.76 g/mol. Its IUPAC name is 2,6-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid.

Molecular Properties

Compound Name2,6-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid
PubChem CID176603018
Molecular FormulaC30H38F2O6S2
Molecular Weight596.76 g/mol
Exact Mass596.21
IUPAC Name2,6-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)ccc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c1F
InChIInChI=1S/C30H38F2O6S2/c31-26-16-17-27(28(32)30(26)39(33,34)35)38-40(36,37)29-24(21-12-6-2-7-13-21)18-23(20-10-4-1-5-11-20)19-25(29)22-14-8-3-9-15-22/h16-22H,1-15H2,(H,33,34,35)
InChIKeyQKCFKZJWZXCCSN-UHFFFAOYSA-N
XLogP8.12
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 58.12
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 2,6-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid?
The IUPAC name of 2,6-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid (CID 176603018) is 2,6-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid.
What is the SMILES notation for 2,6-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid?
The canonical SMILES for 2,6-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid is O=S(=O)(O)c1c(F)ccc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c1F.
What is the InChIKey of 2,6-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid?
The InChIKey is QKCFKZJWZXCCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2O6S2/c31-26-16-17-27(28(32)30(26)39(33,34)35)38-40(36,37)29-24(21-12-6-2-7-13-21)18-23(20-10-4-1-5-11-20)19-25(29)22-14-8-3-9-15-22/h16-22H,1-15H2,(H,33,34,35).
What are the key properties of 2,6-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid?
2,6-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid has a molecular weight of 596.76 g/mol, XLogP of 8.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid is sourced from PubChem (CID 176603018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).