methanesulfonic acid;[4-(4-prop-2-enylcyclohexyl)phenyl] trifluoromethanesulfonate

C17H23F3O6S2 — CID 174961457

IUPACmethanesulfonic acid;[4-(4-prop-2-enylcyclohexyl)phenyl] trifluoromethanesulfonate
SMILESC=CCC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1.CS(=O)(=O)O
InChIInChI=1S/C16H19F3O3S.CH4O3S/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)22-23(20,21)16(17,18)19;1-5(2,3)4/h2,8-13H,1,3-7H2;1H3,(H,2,3,4)
InChIKeyQDGDUDHCYNSUAR-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.27
Rot. Bonds5

About methanesulfonic acid;[4-(4-prop-2-enylcyclohexyl)phenyl] trifluoromethanesulfonate

methanesulfonic acid;[4-(4-prop-2-enylcyclohexyl)phenyl] trifluoromethanesulfonate (PubChem CID 174961457) has the molecular formula C17H23F3O6S2 and a molecular weight of 444.49 g/mol. Its IUPAC name is methanesulfonic acid;[4-(4-prop-2-enylcyclohexyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Namemethanesulfonic acid;[4-(4-prop-2-enylcyclohexyl)phenyl] trifluoromethanesulfonate
PubChem CID174961457
Molecular FormulaC17H23F3O6S2
Molecular Weight444.49 g/mol
Exact Mass444.09
IUPAC Namemethanesulfonic acid;[4-(4-prop-2-enylcyclohexyl)phenyl] trifluoromethanesulfonate
SMILESC=CCC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1.CS(=O)(=O)O
InChIInChI=1S/C16H19F3O3S.CH4O3S/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)22-23(20,21)16(17,18)19;1-5(2,3)4/h2,8-13H,1,3-7H2;1H3,(H,2,3,4)
InChIKeyQDGDUDHCYNSUAR-UHFFFAOYSA-N
XLogP4.27
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
CID 58909683
[4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 86176497
carbonic acid;1-cyclohexyl-4-(4-prop-2-enylcyclohexyl)benzene
CID 70500891
1-butoxy-4-(4-prop-2-enylcyclohexyl)benzene
CID 20676986
2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]butanoic acid
CID 87131570
[4-(4-methylcyclohexyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
CID 59499026
ethyl 2-[4-(4-hydroxyphenyl)cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 167700697
ethyl 2-[4-[4-(dimethylamino)phenyl]cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
CID 167580396
(E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid
CID 67844168
[2-cyano-4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate;methanesulfonic acid
CID 174961403
(4-prop-2-enylsulfanylphenyl) 4-(4-prop-2-enylcyclohexyl)benzoate
CID 67894022
2-methyl-1-[4-[4-(4-prop-2-enylcyclohexyl)phenyl]phenyl]propan-1-ol
CID 67822720

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;[4-(4-prop-2-enylcyclohexyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of methanesulfonic acid;[4-(4-prop-2-enylcyclohexyl)phenyl] trifluoromethanesulfonate (CID 174961457) is methanesulfonic acid;[4-(4-prop-2-enylcyclohexyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for methanesulfonic acid;[4-(4-prop-2-enylcyclohexyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for methanesulfonic acid;[4-(4-prop-2-enylcyclohexyl)phenyl] trifluoromethanesulfonate is C=CCC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;[4-(4-prop-2-enylcyclohexyl)phenyl] trifluoromethanesulfonate?
The InChIKey is QDGDUDHCYNSUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O3S.CH4O3S/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)22-23(20,21)16(17,18)19;1-5(2,3)4/h2,8-13H,1,3-7H2;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;[4-(4-prop-2-enylcyclohexyl)phenyl] trifluoromethanesulfonate?
methanesulfonic acid;[4-(4-prop-2-enylcyclohexyl)phenyl] trifluoromethanesulfonate has a molecular weight of 444.49 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;[4-(4-prop-2-enylcyclohexyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 174961457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).