2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate

C30H37F2O6S2- — CID 176603464

IUPAC2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F
InChIInChI=1S/C30H38F2O6S2/c31-28-26(16-17-27(29(28)32)39(33,34)35)38-40(36,37)30-24(21-12-6-2-7-13-21)18-23(20-10-4-1-5-11-20)19-25(30)22-14-8-3-9-15-22/h16-22H,1-15H2,(H,33,34,35)/p-1
InChIKeyHJNLGHSVKAQXRH-UHFFFAOYSA-M
MW595.75 g/mol
LogP7.78
Rot. Bonds7

About 2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate

2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate (PubChem CID 176603464) has the molecular formula C30H37F2O6S2- and a molecular weight of 595.75 g/mol. Its IUPAC name is 2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate.

Molecular Properties

Compound Name2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate
PubChem CID176603464
Molecular FormulaC30H37F2O6S2-
Molecular Weight595.75 g/mol
Exact Mass595.20
IUPAC Name2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F
InChIInChI=1S/C30H38F2O6S2/c31-28-26(16-17-27(29(28)32)39(33,34)35)38-40(36,37)30-24(21-12-6-2-7-13-21)18-23(20-10-4-1-5-11-20)19-25(30)22-14-8-3-9-15-22/h16-22H,1-15H2,(H,33,34,35)/p-1
InChIKeyHJNLGHSVKAQXRH-UHFFFAOYSA-M
XLogP7.78
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.75
LogP ≤ 57.78
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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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate?
The IUPAC name of 2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate (CID 176603464) is 2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate.
What is the SMILES notation for 2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate?
The canonical SMILES for 2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate is O=S(=O)([O-])c1ccc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate?
The InChIKey is HJNLGHSVKAQXRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H38F2O6S2/c31-28-26(16-17-27(29(28)32)39(33,34)35)38-40(36,37)30-24(21-12-6-2-7-13-21)18-23(20-10-4-1-5-11-20)19-25(30)22-14-8-3-9-15-22/h16-22H,1-15H2,(H,33,34,35)/p-1.
What are the key properties of 2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate?
2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate has a molecular weight of 595.75 g/mol, XLogP of 7.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate is sourced from PubChem (CID 176603464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).