2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate

C30H37F2O4S- — CID 140699170

IUPAC2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)cc(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1F
InChIInChI=1S/C30H38F2O4S/c31-27-18-24(19-28(32)30(27)37(33,34)35)36-29-25(21-12-6-2-7-13-21)16-23(20-10-4-1-5-11-20)17-26(29)22-14-8-3-9-15-22/h16-22H,1-15H2,(H,33,34,35)/p-1
InChIKeyMVYQLUBFVLSCJQ-UHFFFAOYSA-M
MW531.69 g/mol
LogP8.80
Rot. Bonds6

About 2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate

2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate (PubChem CID 140699170) has the molecular formula C30H37F2O4S- and a molecular weight of 531.69 g/mol. Its IUPAC name is 2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate.

Molecular Properties

Compound Name2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate
PubChem CID140699170
Molecular FormulaC30H37F2O4S-
Molecular Weight531.69 g/mol
Exact Mass531.24
IUPAC Name2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)cc(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1F
InChIInChI=1S/C30H38F2O4S/c31-27-18-24(19-28(32)30(27)37(33,34)35)36-29-25(21-12-6-2-7-13-21)16-23(20-10-4-1-5-11-20)17-26(29)22-14-8-3-9-15-22/h16-22H,1-15H2,(H,33,34,35)/p-1
InChIKeyMVYQLUBFVLSCJQ-UHFFFAOYSA-M
XLogP8.80
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.69
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-Ethenyl-4-[4-[2-[4-[4-[4-[4-[2-[4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorobenzene
CID 23575469
1,2,4,5-Tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]sulfonylphenoxy]benzene
CID 57684152
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
4-[2-(4-Butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364054
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
2,3,5,6-Tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate
CID 58879601
2,3,5,6-Tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]-5-[4-[2-[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid
CID 58879602
2,3,5-Trifluoro-4-[2-[4-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]-5-[4-[2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate
CID 59554736
4-[2-[4-[3,5-Bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate
CID 59554744
4-[2-[4-[3,5-Bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 59554745

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate?
The IUPAC name of 2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate (CID 140699170) is 2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate.
What is the SMILES notation for 2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate?
The canonical SMILES for 2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate is O=S(=O)([O-])c1c(F)cc(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1F.
What is the InChIKey of 2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate?
The InChIKey is MVYQLUBFVLSCJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H38F2O4S/c31-27-18-24(19-28(32)30(27)37(33,34)35)36-29-25(21-12-6-2-7-13-21)16-23(20-10-4-1-5-11-20)17-26(29)22-14-8-3-9-15-22/h16-22H,1-15H2,(H,33,34,35)/p-1.
What are the key properties of 2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate?
2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate has a molecular weight of 531.69 g/mol, XLogP of 8.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate is sourced from PubChem (CID 140699170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).