10-(2-methylprop-2-enoyloxymethoxycarbonyl)anthracene-9-sulfonic acid;2-methylprop-2-enoyloxymethyl 4-(2-hydroxypropan-2-yl)naphthalene-1-carboxylate;2-methylprop-2-enoyloxymethyl 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1-carboxylate

C58H53F3O17S — CID 158801034

IUPAC10-(2-methylprop-2-enoyloxymethoxycarbonyl)anthracene-9-sulfonic acid;2-methylprop-2-enoyloxymethyl 4-(2-hydroxypropan-2-yl)naphthalene-1-carboxylate;2-methylprop-2-enoyloxymethyl 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1-carboxylate
SMILESC=C(C)C(=O)OCOC(=O)c1c2ccccc2c(S(=O)(=O)O)c2ccccc12.C=C(C)C(=O)OCOC(=O)c1ccc(C(C)(C)O)c2ccccc12.C=C(C)C(=O)OCOC(=O)c1ccc(C(C)(O)C(F)(F)F)c2ccccc12
InChIInChI=1S/C20H16O7S.C19H17F3O5.C19H20O5/c1-12(2)19(21)26-11-27-20(22)17-13-7-3-5-9-15(13)18(28(23,24)25)16-10-6-4-8-14(16)17;1-11(2)16(23)26-10-27-17(24)14-8-9-15(18(3,25)19(20,21)22)13-7-5-4-6-12(13)14;1-12(2)17(20)23-11-24-18(21)15-9-10-16(19(3,4)22)14-8-6-5-7-13(14)15/h3-10H,1,11H2,2H3,(H,23,24,25);4-9,25H,1,10H2,2-3H3;5-10,22H,1,11H2,2-4H3
InChIKeyITMHKPQMNMNFHZ-UHFFFAOYSA-N
MW1111.11 g/mol
LogP10.62
Rot. Bonds15

About 10-(2-methylprop-2-enoyloxymethoxycarbonyl)anthracene-9-sulfonic acid;2-methylprop-2-enoyloxymethyl 4-(2-hydroxypropan-2-yl)naphthalene-1-carboxylate;2-methylprop-2-enoyloxymethyl 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1-carboxylate

10-(2-methylprop-2-enoyloxymethoxycarbonyl)anthracene-9-sulfonic acid;2-methylprop-2-enoyloxymethyl 4-(2-hydroxypropan-2-yl)naphthalene-1-carboxylate;2-methylprop-2-enoyloxymethyl 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1-carboxylate (PubChem CID 158801034) has the molecular formula C58H53F3O17S and a molecular weight of 1111.11 g/mol. Its IUPAC name is 10-(2-methylprop-2-enoyloxymethoxycarbonyl)anthracene-9-sulfonic acid;2-methylprop-2-enoyloxymethyl 4-(2-hydroxypropan-2-yl)naphthalene-1-carboxylate;2-methylprop-2-enoyloxymethyl 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1-carboxylate.

Molecular Properties

Compound Name10-(2-methylprop-2-enoyloxymethoxycarbonyl)anthracene-9-sulfonic acid;2-methylprop-2-enoyloxymethyl 4-(2-hydroxypropan-2-yl)naphthalene-1-carboxylate;2-methylprop-2-enoyloxymethyl 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1-carboxylate
PubChem CID158801034
Molecular FormulaC58H53F3O17S
Molecular Weight1111.11 g/mol
Exact Mass1110.30
IUPAC Name10-(2-methylprop-2-enoyloxymethoxycarbonyl)anthracene-9-sulfonic acid;2-methylprop-2-enoyloxymethyl 4-(2-hydroxypropan-2-yl)naphthalene-1-carboxylate;2-methylprop-2-enoyloxymethyl 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1-carboxylate
SMILESC=C(C)C(=O)OCOC(=O)c1c2ccccc2c(S(=O)(=O)O)c2ccccc12.C=C(C)C(=O)OCOC(=O)c1ccc(C(C)(C)O)c2ccccc12.C=C(C)C(=O)OCOC(=O)c1ccc(C(C)(O)C(F)(F)F)c2ccccc12
InChIInChI=1S/C20H16O7S.C19H17F3O5.C19H20O5/c1-12(2)19(21)26-11-27-20(22)17-13-7-3-5-9-15(13)18(28(23,24)25)16-10-6-4-8-14(16)17;1-11(2)16(23)26-10-27-17(24)14-8-9-15(18(3,25)19(20,21)22)13-7-5-4-6-12(13)14;1-12(2)17(20)23-11-24-18(21)15-9-10-16(19(3,4)22)14-8-6-5-7-13(14)15/h3-10H,1,11H2,2H3,(H,23,24,25);4-9,25H,1,10H2,2-3H3;5-10,22H,1,11H2,2-4H3
InChIKeyITMHKPQMNMNFHZ-UHFFFAOYSA-N
XLogP10.62
TPSA252.63 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.11
LogP ≤ 510.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-Methylpropan-2-yl)oxymethoxycarbonyl]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate
CID 88211656
6-(4,4,4-Trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid
CID 121444686
3-[4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid
CID 121444691
3-[4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1,5-disulfonic acid
CID 121444694
8-(4,4,4-Trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid
CID 121444722
5-(4,4,4-Trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-9-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylpyrene-1-sulfonic acid
CID 121444731
7-(4-Sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid
CID 121444736
3-(4,4,4-Trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-9-sulfonic acid
CID 121444740
8-[4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylphenanthrene-4-sulfonic acid
CID 121447807
3,6-Bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]anthracene-9-sulfonic acid
CID 121447808
5-[[4-[4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]methyl]naphthalene-1-sulfonic acid
CID 121447821
5,9-Bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]pyrene-1-sulfonic acid
CID 121447822

Frequently Asked Questions

What is the IUPAC name of 10-(2-methylprop-2-enoyloxymethoxycarbonyl)anthracene-9-sulfonic acid;2-methylprop-2-enoyloxymethyl 4-(2-hydroxypropan-2-yl)naphthalene-1-carboxylate;2-methylprop-2-enoyloxymethyl 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1-carboxylate?
The IUPAC name of 10-(2-methylprop-2-enoyloxymethoxycarbonyl)anthracene-9-sulfonic acid;2-methylprop-2-enoyloxymethyl 4-(2-hydroxypropan-2-yl)naphthalene-1-carboxylate;2-methylprop-2-enoyloxymethyl 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1-carboxylate (CID 158801034) is 10-(2-methylprop-2-enoyloxymethoxycarbonyl)anthracene-9-sulfonic acid;2-methylprop-2-enoyloxymethyl 4-(2-hydroxypropan-2-yl)naphthalene-1-carboxylate;2-methylprop-2-enoyloxymethyl 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1-carboxylate.
What is the SMILES notation for 10-(2-methylprop-2-enoyloxymethoxycarbonyl)anthracene-9-sulfonic acid;2-methylprop-2-enoyloxymethyl 4-(2-hydroxypropan-2-yl)naphthalene-1-carboxylate;2-methylprop-2-enoyloxymethyl 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1-carboxylate?
The canonical SMILES for 10-(2-methylprop-2-enoyloxymethoxycarbonyl)anthracene-9-sulfonic acid;2-methylprop-2-enoyloxymethyl 4-(2-hydroxypropan-2-yl)naphthalene-1-carboxylate;2-methylprop-2-enoyloxymethyl 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1-carboxylate is C=C(C)C(=O)OCOC(=O)c1c2ccccc2c(S(=O)(=O)O)c2ccccc12.C=C(C)C(=O)OCOC(=O)c1ccc(C(C)(C)O)c2ccccc12.C=C(C)C(=O)OCOC(=O)c1ccc(C(C)(O)C(F)(F)F)c2ccccc12.
What is the InChIKey of 10-(2-methylprop-2-enoyloxymethoxycarbonyl)anthracene-9-sulfonic acid;2-methylprop-2-enoyloxymethyl 4-(2-hydroxypropan-2-yl)naphthalene-1-carboxylate;2-methylprop-2-enoyloxymethyl 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1-carboxylate?
The InChIKey is ITMHKPQMNMNFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O7S.C19H17F3O5.C19H20O5/c1-12(2)19(21)26-11-27-20(22)17-13-7-3-5-9-15(13)18(28(23,24)25)16-10-6-4-8-14(16)17;1-11(2)16(23)26-10-27-17(24)14-8-9-15(18(3,25)19(20,21)22)13-7-5-4-6-12(13)14;1-12(2)17(20)23-11-24-18(21)15-9-10-16(19(3,4)22)14-8-6-5-7-13(14)15/h3-10H,1,11H2,2H3,(H,23,24,25);4-9,25H,1,10H2,2-3H3;5-10,22H,1,11H2,2-4H3.
What are the key properties of 10-(2-methylprop-2-enoyloxymethoxycarbonyl)anthracene-9-sulfonic acid;2-methylprop-2-enoyloxymethyl 4-(2-hydroxypropan-2-yl)naphthalene-1-carboxylate;2-methylprop-2-enoyloxymethyl 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1-carboxylate?
10-(2-methylprop-2-enoyloxymethoxycarbonyl)anthracene-9-sulfonic acid;2-methylprop-2-enoyloxymethyl 4-(2-hydroxypropan-2-yl)naphthalene-1-carboxylate;2-methylprop-2-enoyloxymethyl 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1-carboxylate has a molecular weight of 1111.11 g/mol, XLogP of 10.62, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-methylprop-2-enoyloxymethoxycarbonyl)anthracene-9-sulfonic acid;2-methylprop-2-enoyloxymethyl 4-(2-hydroxypropan-2-yl)naphthalene-1-carboxylate;2-methylprop-2-enoyloxymethyl 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1-carboxylate is sourced from PubChem (CID 158801034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).