1-O-(4-cyclohexylphenyl) 3-O-methyl 1,1,2,2,3-pentafluorobutane-1,3-disulfonate

C17H21F5O6S2 — CID 123716217

IUPAC1-O-(4-cyclohexylphenyl) 3-O-methyl 1,1,2,2,3-pentafluorobutane-1,3-disulfonate
SMILESCOS(=O)(=O)C(C)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C17H21F5O6S2/c1-15(18,29(23,24)27-2)16(19,20)17(21,22)30(25,26)28-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3
InChIKeyWKNWXZXELVNREJ-UHFFFAOYSA-N
MW480.47 g/mol
LogP4.33
Rot. Bonds8

About 1-O-(4-cyclohexylphenyl) 3-O-methyl 1,1,2,2,3-pentafluorobutane-1,3-disulfonate

1-O-(4-cyclohexylphenyl) 3-O-methyl 1,1,2,2,3-pentafluorobutane-1,3-disulfonate (PubChem CID 123716217) has the molecular formula C17H21F5O6S2 and a molecular weight of 480.47 g/mol. Its IUPAC name is 1-O-(4-cyclohexylphenyl) 3-O-methyl 1,1,2,2,3-pentafluorobutane-1,3-disulfonate.

Molecular Properties

Compound Name1-O-(4-cyclohexylphenyl) 3-O-methyl 1,1,2,2,3-pentafluorobutane-1,3-disulfonate
PubChem CID123716217
Molecular FormulaC17H21F5O6S2
Molecular Weight480.47 g/mol
Exact Mass480.07
IUPAC Name1-O-(4-cyclohexylphenyl) 3-O-methyl 1,1,2,2,3-pentafluorobutane-1,3-disulfonate
SMILESCOS(=O)(=O)C(C)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C17H21F5O6S2/c1-15(18,29(23,24)27-2)16(19,20)17(21,22)30(25,26)28-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3
InChIKeyWKNWXZXELVNREJ-UHFFFAOYSA-N
XLogP4.33
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-cyclohexylphenyl) difluoromethanesulfonate
CID 58435987
methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
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CID 10740082
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3-(2,6-dicyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 167181142
[4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 86176497
bis(4-cyclohexylphenyl)phosphane;trifluoromethanesulfonic acid
CID 171927734
[1-(4-cyclohexylphenoxy)sulfanyl-1,1,2,3,3-pentafluoro-3-methoxysulfanylpropan-2-yl]phosphane
CID 144560831
1-cyclohexyl-4-(methoxymethoxy)benzene
CID 143461597
3-(4-cyclohexylphenyl)-3-methylbutan-2-one
CID 82294466
1-cyclohexyl-4-(4-methoxyphenyl)benzene;ethene
CID 144983864

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-cyclohexylphenyl) 3-O-methyl 1,1,2,2,3-pentafluorobutane-1,3-disulfonate?
The IUPAC name of 1-O-(4-cyclohexylphenyl) 3-O-methyl 1,1,2,2,3-pentafluorobutane-1,3-disulfonate (CID 123716217) is 1-O-(4-cyclohexylphenyl) 3-O-methyl 1,1,2,2,3-pentafluorobutane-1,3-disulfonate.
What is the SMILES notation for 1-O-(4-cyclohexylphenyl) 3-O-methyl 1,1,2,2,3-pentafluorobutane-1,3-disulfonate?
The canonical SMILES for 1-O-(4-cyclohexylphenyl) 3-O-methyl 1,1,2,2,3-pentafluorobutane-1,3-disulfonate is COS(=O)(=O)C(C)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(C2CCCCC2)cc1.
What is the InChIKey of 1-O-(4-cyclohexylphenyl) 3-O-methyl 1,1,2,2,3-pentafluorobutane-1,3-disulfonate?
The InChIKey is WKNWXZXELVNREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F5O6S2/c1-15(18,29(23,24)27-2)16(19,20)17(21,22)30(25,26)28-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3.
What are the key properties of 1-O-(4-cyclohexylphenyl) 3-O-methyl 1,1,2,2,3-pentafluorobutane-1,3-disulfonate?
1-O-(4-cyclohexylphenyl) 3-O-methyl 1,1,2,2,3-pentafluorobutane-1,3-disulfonate has a molecular weight of 480.47 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-cyclohexylphenyl) 3-O-methyl 1,1,2,2,3-pentafluorobutane-1,3-disulfonate is sourced from PubChem (CID 123716217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).