methyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate

C31H38F4O4S — CID 123143533

IUPACmethyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate
SMILESCOS(=O)(=O)c1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F
InChIInChI=1S/C31H38F4O4S/c1-38-40(36,37)31-27(34)25(32)30(26(33)28(31)35)39-29-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(29)21-15-9-4-10-16-21/h17-21H,2-16H2,1H3
InChIKeyXIBQGMBYZPXJAA-UHFFFAOYSA-N
MW582.70 g/mol
LogP9.51
Rot. Bonds7

About methyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate

methyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate (PubChem CID 123143533) has the molecular formula C31H38F4O4S and a molecular weight of 582.70 g/mol. Its IUPAC name is methyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate.

Molecular Properties

Compound Namemethyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate
PubChem CID123143533
Molecular FormulaC31H38F4O4S
Molecular Weight582.70 g/mol
Exact Mass582.24
IUPAC Namemethyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate
SMILESCOS(=O)(=O)c1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F
InChIInChI=1S/C31H38F4O4S/c1-38-40(36,37)31-27(34)25(32)30(26(33)28(31)35)39-29-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(29)21-15-9-4-10-16-21/h17-21H,2-16H2,1H3
InChIKeyXIBQGMBYZPXJAA-UHFFFAOYSA-N
XLogP9.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate with MolForge

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Related Compounds

(4-Methylphenyl) 4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzenesulfinate
CID 18683142
1-[4-[4-[3,5-Difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]ethyl benzenesulfonate
CID 23364818
[4-(3-Fluoro-4-phenylmethoxyphenyl)-2-methylphenyl] trifluoromethanesulfonate
CID 23539030
2-[4-[4-[3,5-Difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]ethyl benzenesulfonate
CID 53704072
[4-[4-[4-(Difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate
CID 54151489
1,2,4,5-Tetrafluoro-3-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]-6-methylbenzene
CID 58185845
1,2,4,5-Tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)-6-[4-[4-[4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzene
CID 58185868
1,2,4,5-Tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]benzene
CID 58185881
4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-phenylphenyl]propan-2-yl]-1-methoxy-2-phenylbenzene
CID 58291356
4-[2-(4-Butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364054
4-[2-(4-Butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58364055
1,2,4,5-Tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]phenyl]benzene
CID 58690163

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate?
The IUPAC name of methyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate (CID 123143533) is methyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate.
What is the SMILES notation for methyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate?
The canonical SMILES for methyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate is COS(=O)(=O)c1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F.
What is the InChIKey of methyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate?
The InChIKey is XIBQGMBYZPXJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F4O4S/c1-38-40(36,37)31-27(34)25(32)30(26(33)28(31)35)39-29-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(29)21-15-9-4-10-16-21/h17-21H,2-16H2,1H3.
What are the key properties of methyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate?
methyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate has a molecular weight of 582.70 g/mol, XLogP of 9.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate is sourced from PubChem (CID 123143533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).