3-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,6-bis(trifluoromethyl)benzenesulfonate

C32H37F6O6S2- — CID 176603807

IUPAC3-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,6-bis(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1c(C(F)(F)F)ccc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c1C(F)(F)F
InChIInChI=1S/C32H38F6O6S2/c33-31(34,35)26-16-17-27(28(32(36,37)38)30(26)45(39,40)41)44-46(42,43)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,39,40,41)/p-1
InChIKeyMZELOMVDDQLSAZ-UHFFFAOYSA-M
MW695.76 g/mol
LogP9.54
Rot. Bonds7

About 3-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,6-bis(trifluoromethyl)benzenesulfonate

3-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,6-bis(trifluoromethyl)benzenesulfonate (PubChem CID 176603807) has the molecular formula C32H37F6O6S2- and a molecular weight of 695.76 g/mol. Its IUPAC name is 3-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,6-bis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name3-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,6-bis(trifluoromethyl)benzenesulfonate
PubChem CID176603807
Molecular FormulaC32H37F6O6S2-
Molecular Weight695.76 g/mol
Exact Mass695.19
IUPAC Name3-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,6-bis(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1c(C(F)(F)F)ccc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c1C(F)(F)F
InChIInChI=1S/C32H38F6O6S2/c33-31(34,35)26-16-17-27(28(32(36,37)38)30(26)45(39,40)41)44-46(42,43)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,39,40,41)/p-1
InChIKeyMZELOMVDDQLSAZ-UHFFFAOYSA-M
XLogP9.54
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.76
LogP ≤ 59.54
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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Related Compounds

4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonate
CID 176603694
4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonic acid
CID 176603695
4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-1,3-bis(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
CID 176604668
2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate
CID 58341661
2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
CID 176605048
2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenoxy)benzenesulfonate
CID 58030803
5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid
CID 122501593
2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate
CID 159249814
2,6-dicyclohexyl-4-hydroxybenzenesulfonate
CID 58341632
2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenyl)sulfanylbenzenesulfonate
CID 58030889
1,1-difluoro-2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate
CID 154615088
4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid
CID 170530221

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,6-bis(trifluoromethyl)benzenesulfonate?
The IUPAC name of 3-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,6-bis(trifluoromethyl)benzenesulfonate (CID 176603807) is 3-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,6-bis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 3-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,6-bis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 3-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,6-bis(trifluoromethyl)benzenesulfonate is O=S(=O)([O-])c1c(C(F)(F)F)ccc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c1C(F)(F)F.
What is the InChIKey of 3-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,6-bis(trifluoromethyl)benzenesulfonate?
The InChIKey is MZELOMVDDQLSAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H38F6O6S2/c33-31(34,35)26-16-17-27(28(32(36,37)38)30(26)45(39,40)41)44-46(42,43)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,39,40,41)/p-1.
What are the key properties of 3-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,6-bis(trifluoromethyl)benzenesulfonate?
3-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,6-bis(trifluoromethyl)benzenesulfonate has a molecular weight of 695.76 g/mol, XLogP of 9.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,6-bis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 176603807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).