(2,4,6-tricyclohexylphenyl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate

C31H38F4O3S — CID 118067045

IUPAC(2,4,6-tricyclohexylphenyl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate
SMILESCc1c(F)c(F)c(S(=O)(=O)Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F
InChIInChI=1S/C31H38F4O3S/c1-19-26(32)28(34)31(29(35)27(19)33)39(36,37)38-30-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(30)22-15-9-4-10-16-22/h17-18,20-22H,2-16H2,1H3
InChIKeyFARHQYJHZYZIOM-UHFFFAOYSA-N
MW566.70 g/mol
LogP9.46
Rot. Bonds6

About (2,4,6-tricyclohexylphenyl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate

(2,4,6-tricyclohexylphenyl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate (PubChem CID 118067045) has the molecular formula C31H38F4O3S and a molecular weight of 566.70 g/mol. Its IUPAC name is (2,4,6-tricyclohexylphenyl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,4,6-tricyclohexylphenyl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate
PubChem CID118067045
Molecular FormulaC31H38F4O3S
Molecular Weight566.70 g/mol
Exact Mass566.25
IUPAC Name(2,4,6-tricyclohexylphenyl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate
SMILESCc1c(F)c(F)c(S(=O)(=O)Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F
InChIInChI=1S/C31H38F4O3S/c1-19-26(32)28(34)31(29(35)27(19)33)39(36,37)38-30-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(30)22-15-9-4-10-16-22/h17-18,20-22H,2-16H2,1H3
InChIKeyFARHQYJHZYZIOM-UHFFFAOYSA-N
XLogP9.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-tricyclohexylphenyl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate?
The IUPAC name of (2,4,6-tricyclohexylphenyl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate (CID 118067045) is (2,4,6-tricyclohexylphenyl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate.
What is the SMILES notation for (2,4,6-tricyclohexylphenyl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate?
The canonical SMILES for (2,4,6-tricyclohexylphenyl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate is Cc1c(F)c(F)c(S(=O)(=O)Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F.
What is the InChIKey of (2,4,6-tricyclohexylphenyl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate?
The InChIKey is FARHQYJHZYZIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F4O3S/c1-19-26(32)28(34)31(29(35)27(19)33)39(36,37)38-30-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(30)22-15-9-4-10-16-22/h17-18,20-22H,2-16H2,1H3.
What are the key properties of (2,4,6-tricyclohexylphenyl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate?
(2,4,6-tricyclohexylphenyl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate has a molecular weight of 566.70 g/mol, XLogP of 9.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-tricyclohexylphenyl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate is sourced from PubChem (CID 118067045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).