2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate

C31H35F4O5S- — CID 176604608

IUPAC2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C31H36F4O5S/c32-25-27(34)30(41(37,38)39)28(35)26(33)29(25)40-31(36)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20/h16-20H,1-15H2,(H,37,38,39)/p-1
InChIKeyCTWQOCHXRMRYPU-UHFFFAOYSA-M
MW595.68 g/mol
LogP8.51
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate (PubChem CID 176604608) has the molecular formula C31H35F4O5S- and a molecular weight of 595.68 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate
PubChem CID176604608
Molecular FormulaC31H35F4O5S-
Molecular Weight595.68 g/mol
Exact Mass595.21
IUPAC Name2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C31H36F4O5S/c32-25-27(34)30(41(37,38)39)28(35)26(33)29(25)40-31(36)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20/h16-20H,1-15H2,(H,37,38,39)/p-1
InChIKeyCTWQOCHXRMRYPU-UHFFFAOYSA-M
XLogP8.51
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-(Pentafluoro-lambda6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 45279924
[4-(Pentafluoro-lambda6-sulfanyl)phenyl] 2,6-difluoro-4-(4-methylcyclohexyl)benzoate
CID 57676157
4-(4-Ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58363921
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58364161
[3,5-Difluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate
CID 58708806
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate
CID 58756009
[3,5-Difluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate
CID 59787724
[3,5-Difluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate
CID 87065413
[4-(Pentafluoro-lambda6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate
CID 87065415
[3,5-Difluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylbenzoate
CID 87065417
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate
CID 87065422

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate (CID 176604608) is 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate?
The InChIKey is CTWQOCHXRMRYPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H36F4O5S/c32-25-27(34)30(41(37,38)39)28(35)26(33)29(25)40-31(36)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20/h16-20H,1-15H2,(H,37,38,39)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate has a molecular weight of 595.68 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 176604608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).