2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfinic acid

C30H36F4O3S — CID 134331428

IUPAC2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfinic acid
SMILESO=S(O)c1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F
InChIInChI=1S/C30H36F4O3S/c31-24-26(33)30(38(35)36)27(34)25(32)29(24)37-28-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(28)20-14-8-3-9-15-20/h16-20H,1-15H2,(H,35,36)
InChIKeyVMHBRIHZEDVOBN-UHFFFAOYSA-N
MW552.67 g/mol
LogP9.76
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfinic acid

2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfinic acid (PubChem CID 134331428) has the molecular formula C30H36F4O3S and a molecular weight of 552.67 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfinic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfinic acid
PubChem CID134331428
Molecular FormulaC30H36F4O3S
Molecular Weight552.67 g/mol
Exact Mass552.23
IUPAC Name2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfinic acid
SMILESO=S(O)c1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F
InChIInChI=1S/C30H36F4O3S/c31-24-26(33)30(38(35)36)27(34)25(32)29(24)37-28-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(28)20-14-8-3-9-15-20/h16-20H,1-15H2,(H,35,36)
InChIKeyVMHBRIHZEDVOBN-UHFFFAOYSA-N
XLogP9.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 59.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfinic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfinic acid (CID 134331428) is 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfinic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfinic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfinic acid is O=S(O)c1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfinic acid?
The InChIKey is VMHBRIHZEDVOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4O3S/c31-24-26(33)30(38(35)36)27(34)25(32)29(24)37-28-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(28)20-14-8-3-9-15-20/h16-20H,1-15H2,(H,35,36).
What are the key properties of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfinic acid?
2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfinic acid has a molecular weight of 552.67 g/mol, XLogP of 9.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfinic acid is sourced from PubChem (CID 134331428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).