4-[2,4-dicyclohexyl-6-[4-[3-[3,5-dicyclohexyl-2-[difluoro(sulfo)methyl]sulfonyloxyphenyl]cyclohexyl]cyclohexyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

C55H70F6O10S3 — CID 139436721

IUPAC4-[2,4-dicyclohexyl-6-[4-[3-[3,5-dicyclohexyl-2-[difluoro(sulfo)methyl]sulfonyloxyphenyl]cyclohexyl]cyclohexyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCC(C3CCCC(c4cc(C5CCCCC5)cc(C5CCCCC5)c4OS(=O)(=O)C(F)(F)S(=O)(=O)O)C3)CC2)c(F)c1F
InChIInChI=1S/C55H70F6O10S3/c56-47-49(58)54(72(62,63)64)50(59)48(57)53(47)70-51-43(36-18-9-3-10-19-36)29-41(33-14-5-1-6-15-33)30-44(51)38-26-24-35(25-27-38)39-22-13-23-40(28-39)46-32-42(34-16-7-2-8-17-34)31-45(37-20-11-4-12-21-37)52(46)71-74(68,69)55(60,61)73(65,66)67/h29-40H,1-28H2,(H,62,63,64)(H,65,66,67)
InChIKeyQXMZBQQDTGJLFZ-UHFFFAOYSA-N
MW1101.34 g/mol
LogP15.87
Rot. Bonds14

About 4-[2,4-dicyclohexyl-6-[4-[3-[3,5-dicyclohexyl-2-[difluoro(sulfo)methyl]sulfonyloxyphenyl]cyclohexyl]cyclohexyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

4-[2,4-dicyclohexyl-6-[4-[3-[3,5-dicyclohexyl-2-[difluoro(sulfo)methyl]sulfonyloxyphenyl]cyclohexyl]cyclohexyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 139436721) has the molecular formula C55H70F6O10S3 and a molecular weight of 1101.34 g/mol. Its IUPAC name is 4-[2,4-dicyclohexyl-6-[4-[3-[3,5-dicyclohexyl-2-[difluoro(sulfo)methyl]sulfonyloxyphenyl]cyclohexyl]cyclohexyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-[2,4-dicyclohexyl-6-[4-[3-[3,5-dicyclohexyl-2-[difluoro(sulfo)methyl]sulfonyloxyphenyl]cyclohexyl]cyclohexyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID139436721
Molecular FormulaC55H70F6O10S3
Molecular Weight1101.34 g/mol
Exact Mass1100.40
IUPAC Name4-[2,4-dicyclohexyl-6-[4-[3-[3,5-dicyclohexyl-2-[difluoro(sulfo)methyl]sulfonyloxyphenyl]cyclohexyl]cyclohexyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCC(C3CCCC(c4cc(C5CCCCC5)cc(C5CCCCC5)c4OS(=O)(=O)C(F)(F)S(=O)(=O)O)C3)CC2)c(F)c1F
InChIInChI=1S/C55H70F6O10S3/c56-47-49(58)54(72(62,63)64)50(59)48(57)53(47)70-51-43(36-18-9-3-10-19-36)29-41(33-14-5-1-6-15-33)30-44(51)38-26-24-35(25-27-38)39-22-13-23-40(28-39)46-32-42(34-16-7-2-8-17-34)31-45(37-20-11-4-12-21-37)52(46)71-74(68,69)55(60,61)73(65,66)67/h29-40H,1-28H2,(H,62,63,64)(H,65,66,67)
InChIKeyQXMZBQQDTGJLFZ-UHFFFAOYSA-N
XLogP15.87
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.34
LogP ≤ 515.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dicyclohexyl-6-[4-[3-[3,5-dicyclohexyl-2-[difluoro(sulfo)methyl]sulfonyloxyphenyl]cyclohexyl]cyclohexyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-[2,4-dicyclohexyl-6-[4-[3-[3,5-dicyclohexyl-2-[difluoro(sulfo)methyl]sulfonyloxyphenyl]cyclohexyl]cyclohexyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 139436721) is 4-[2,4-dicyclohexyl-6-[4-[3-[3,5-dicyclohexyl-2-[difluoro(sulfo)methyl]sulfonyloxyphenyl]cyclohexyl]cyclohexyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-[2,4-dicyclohexyl-6-[4-[3-[3,5-dicyclohexyl-2-[difluoro(sulfo)methyl]sulfonyloxyphenyl]cyclohexyl]cyclohexyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-[2,4-dicyclohexyl-6-[4-[3-[3,5-dicyclohexyl-2-[difluoro(sulfo)methyl]sulfonyloxyphenyl]cyclohexyl]cyclohexyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is O=S(=O)(O)c1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCC(C3CCCC(c4cc(C5CCCCC5)cc(C5CCCCC5)c4OS(=O)(=O)C(F)(F)S(=O)(=O)O)C3)CC2)c(F)c1F.
What is the InChIKey of 4-[2,4-dicyclohexyl-6-[4-[3-[3,5-dicyclohexyl-2-[difluoro(sulfo)methyl]sulfonyloxyphenyl]cyclohexyl]cyclohexyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is QXMZBQQDTGJLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H70F6O10S3/c56-47-49(58)54(72(62,63)64)50(59)48(57)53(47)70-51-43(36-18-9-3-10-19-36)29-41(33-14-5-1-6-15-33)30-44(51)38-26-24-35(25-27-38)39-22-13-23-40(28-39)46-32-42(34-16-7-2-8-17-34)31-45(37-20-11-4-12-21-37)52(46)71-74(68,69)55(60,61)73(65,66)67/h29-40H,1-28H2,(H,62,63,64)(H,65,66,67).
What are the key properties of 4-[2,4-dicyclohexyl-6-[4-[3-[3,5-dicyclohexyl-2-[difluoro(sulfo)methyl]sulfonyloxyphenyl]cyclohexyl]cyclohexyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-[2,4-dicyclohexyl-6-[4-[3-[3,5-dicyclohexyl-2-[difluoro(sulfo)methyl]sulfonyloxyphenyl]cyclohexyl]cyclohexyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 1101.34 g/mol, XLogP of 15.87, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dicyclohexyl-6-[4-[3-[3,5-dicyclohexyl-2-[difluoro(sulfo)methyl]sulfonyloxyphenyl]cyclohexyl]cyclohexyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 139436721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).