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

C34H43F2O6S2- — CID 176602997

IUPAC1,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1c(F)c2c(c(OS(=O)(=O)c3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)c1F)CCCC2
InChIInChI=1S/C34H44F2O6S2/c35-30-26-18-10-11-19-27(26)32(31(36)34(30)43(37,38)39)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)/p-1
InChIKeyNDEIYFDDXSJRER-UHFFFAOYSA-M
MW649.84 g/mol
LogP8.66
Rot. Bonds7

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

1,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-2-sulfonate (PubChem CID 176602997) has the molecular formula C34H43F2O6S2- and a molecular weight of 649.84 g/mol. Its IUPAC name is 1,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-2-sulfonate.

Molecular Properties

Compound Name1,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-2-sulfonate
PubChem CID176602997
Molecular FormulaC34H43F2O6S2-
Molecular Weight649.84 g/mol
Exact Mass649.25
IUPAC Name1,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1c(F)c2c(c(OS(=O)(=O)c3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)c1F)CCCC2
InChIInChI=1S/C34H44F2O6S2/c35-30-26-18-10-11-19-27(26)32(31(36)34(30)43(37,38)39)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)/p-1
InChIKeyNDEIYFDDXSJRER-UHFFFAOYSA-M
XLogP8.66
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.84
LogP ≤ 58.66
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 1,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-2-sulfonate?
The IUPAC name of 1,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-2-sulfonate (CID 176602997) is 1,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-2-sulfonate.
What is the SMILES notation for 1,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-2-sulfonate?
The canonical SMILES for 1,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-2-sulfonate is O=S(=O)([O-])c1c(F)c2c(c(OS(=O)(=O)c3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)c1F)CCCC2.
What is the InChIKey of 1,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-2-sulfonate?
The InChIKey is NDEIYFDDXSJRER-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H44F2O6S2/c35-30-26-18-10-11-19-27(26)32(31(36)34(30)43(37,38)39)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)/p-1.
What are the key properties of 1,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-2-sulfonate?
1,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-2-sulfonate has a molecular weight of 649.84 g/mol, XLogP of 8.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-2-sulfonate is sourced from PubChem (CID 176602997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).