1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate

C18H20F5O7S- — CID 140678006

IUPAC1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate
SMILESC=CC(=O)OC1(C)C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2
InChIInChI=1S/C18H21F5O7S/c1-3-12(24)30-15(2)10-4-9-5-11(15)8-16(6-9,7-10)14(25)29-13(17(19,20)21)18(22,23)31(26,27)28/h3,9-11,13H,1,4-8H2,2H3,(H,26,27,28)/p-1
InChIKeyVZXDAZBLDHOESL-UHFFFAOYSA-M
MW475.41 g/mol
LogP2.91
Rot. Bonds6

About 1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate

1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate (PubChem CID 140678006) has the molecular formula C18H20F5O7S- and a molecular weight of 475.41 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate
PubChem CID140678006
Molecular FormulaC18H20F5O7S-
Molecular Weight475.41 g/mol
Exact Mass475.09
IUPAC Name1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate
SMILESC=CC(=O)OC1(C)C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2
InChIInChI=1S/C18H21F5O7S/c1-3-12(24)30-15(2)10-4-9-5-11(15)8-16(6-9,7-10)14(25)29-13(17(19,20)21)18(22,23)31(26,27)28/h3,9-11,13H,1,4-8H2,2H3,(H,26,27,28)/p-1
InChIKeyVZXDAZBLDHOESL-UHFFFAOYSA-M
XLogP2.91
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl(trimethyl)azanium;1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate
CID 118160962
bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);barium(2+)
CID 140909729
1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-1-enoxyadamantane-1-carbonyl)oxypropane-1-sulfonic acid
CID 159002475
tris(benzyl(trimethyl)azanium);2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-[4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tetrabutylazanium;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate
CID 162156388
2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 162262655
(2,5-dimethyl-2-adamantyl) prop-2-enoate
CID 58844013
(5-methoxy-2-methyl-2-adamantyl) prop-2-enoate
CID 58844074
1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-1-carbonyloxy)propane-1-sulfonic acid
CID 162575421
1,1,3,3,3-pentafluoro-2-(2-prop-2-enoyloxyacetyl)oxypropane-1-sulfonate
CID 59222729
3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid
CID 118861847
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate
CID 58283188
1,1,3,3,3-pentafluoro-2-[3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carbonyl]oxypropane-1-sulfonic acid
CID 129070122

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate (CID 140678006) is 1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate is C=CC(=O)OC1(C)C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate?
The InChIKey is VZXDAZBLDHOESL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21F5O7S/c1-3-12(24)30-15(2)10-4-9-5-11(15)8-16(6-9,7-10)14(25)29-13(17(19,20)21)18(22,23)31(26,27)28/h3,9-11,13H,1,4-8H2,2H3,(H,26,27,28)/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate?
1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate has a molecular weight of 475.41 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate is sourced from PubChem (CID 140678006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).