2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid

C34H44F2O6S2 — CID 176605048

IUPAC2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c2c1CCCC2
InChIInChI=1S/C34H44F2O6S2/c35-30-31(36)34(43(37,38)39)27-19-11-10-18-26(27)32(30)42-44(40,41)33-28(23-14-6-2-7-15-23)20-25(22-12-4-1-5-13-22)21-29(33)24-16-8-3-9-17-24/h20-24H,1-19H2,(H,37,38,39)
InChIKeyPUXRYDZNHGCUAF-UHFFFAOYSA-N
MW650.85 g/mol
LogP9.00
Rot. Bonds7

About 2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid

2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid (PubChem CID 176605048) has the molecular formula C34H44F2O6S2 and a molecular weight of 650.85 g/mol. Its IUPAC name is 2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
PubChem CID176605048
Molecular FormulaC34H44F2O6S2
Molecular Weight650.85 g/mol
Exact Mass650.25
IUPAC Name2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c2c1CCCC2
InChIInChI=1S/C34H44F2O6S2/c35-30-31(36)34(43(37,38)39)27-19-11-10-18-26(27)32(30)42-44(40,41)33-28(23-14-6-2-7-15-23)20-25(22-12-4-1-5-13-22)21-29(33)24-16-8-3-9-17-24/h20-24H,1-19H2,(H,37,38,39)
InChIKeyPUXRYDZNHGCUAF-UHFFFAOYSA-N
XLogP9.00
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.85
LogP ≤ 59.00
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 2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?
The IUPAC name of 2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid (CID 176605048) is 2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid.
What is the SMILES notation for 2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?
The canonical SMILES for 2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid is O=S(=O)(O)c1c(F)c(F)c(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c2c1CCCC2.
What is the InChIKey of 2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?
The InChIKey is PUXRYDZNHGCUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F2O6S2/c35-30-31(36)34(43(37,38)39)27-19-11-10-18-26(27)32(30)42-44(40,41)33-28(23-14-6-2-7-15-23)20-25(22-12-4-1-5-13-22)21-29(33)24-16-8-3-9-17-24/h20-24H,1-19H2,(H,37,38,39).
What are the key properties of 2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?
2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid has a molecular weight of 650.85 g/mol, XLogP of 9.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid is sourced from PubChem (CID 176605048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).