1,1-difluoro-2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate

C27H37F2O5S- — CID 154615088

IUPAC1,1-difluoro-2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C27H38F2O5S/c28-27(29,35(31,32)33)18-34-26(30)25-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(25)21-14-8-3-9-15-21/h16-17,19-21H,1-15,18H2,(H,31,32,33)/p-1
InChIKeyDBLQRGJRXONBSX-UHFFFAOYSA-M
MW511.65 g/mol
LogP7.12
Rot. Bonds7

About 1,1-difluoro-2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate

1,1-difluoro-2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate (PubChem CID 154615088) has the molecular formula C27H37F2O5S- and a molecular weight of 511.65 g/mol. Its IUPAC name is 1,1-difluoro-2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate
PubChem CID154615088
Molecular FormulaC27H37F2O5S-
Molecular Weight511.65 g/mol
Exact Mass511.23
IUPAC Name1,1-difluoro-2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C27H38F2O5S/c28-27(29,35(31,32)33)18-34-26(30)25-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(25)21-14-8-3-9-15-21/h16-17,19-21H,1-15,18H2,(H,31,32,33)/p-1
InChIKeyDBLQRGJRXONBSX-UHFFFAOYSA-M
XLogP7.12
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

phenyl-bis(2,4,6-tricyclohexylphenyl)phosphane;trifluoromethanesulfonic acid
CID 171931918
(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylamino)propane-1-sulfonate
CID 121355107
5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid
CID 130261073
2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid
CID 176604931
1,1-difluoro-2-(1H-pyrrole-3-carbonyloxy)ethanesulfonate
CID 155610354
2-amino-4,6-dicyclohexylphenol
CID 139812455
(2,4,6-tricyclohexylphenyl) difluoro-[[hydroxy-methyl-oxo-(trifluoromethyl)-λ6-sulfanyl]sulfamoyl]methanesulfonate
CID 162594559
2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate
CID 58341661
2-amino-4,6-dicyclohexylphenol;hydrochloride
CID 139812454
2-[2-[1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;1,1-difluoro-2-[(2,4,6-tricyclohexylphenyl)methoxy]ethanesulfonic acid;2-[1,1-difluoro-2-[(2,4,6-tricyclohexylphenyl)methoxy]ethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-4-[(2,4,6-tricyclohexylphenyl)methoxy]butane-1-sulfonic acid;1,1,2,2-tetrafluoro-3-[(2,4,6-tricyclohexylphenyl)methoxy]propane-1-sulfonic acid
CID 161143573
3-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,6-bis(trifluoromethyl)benzenesulfonate
CID 176603807
1,1-difluoro-2-[2-nitro-5-(2,3,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate
CID 166044348

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate (CID 154615088) is 1,1-difluoro-2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 1,1-difluoro-2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate?
The InChIKey is DBLQRGJRXONBSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H38F2O5S/c28-27(29,35(31,32)33)18-34-26(30)25-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(25)21-14-8-3-9-15-21/h16-17,19-21H,1-15,18H2,(H,31,32,33)/p-1.
What are the key properties of 1,1-difluoro-2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate?
1,1-difluoro-2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate has a molecular weight of 511.65 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate is sourced from PubChem (CID 154615088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).