methane;methanesulfonyl chloride;6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylic acid;4-phenylmethoxy-2-propylphenol;(4-phenylmethoxy-2-propylphenyl) 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate

C64H65ClO13S — CID 158008506

IUPACmethane;methanesulfonyl chloride;6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylic acid;4-phenylmethoxy-2-propylphenol;(4-phenylmethoxy-2-propylphenyl) 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate
SMILESC.C=C(C)C(=O)Oc1ccc2cc(C(=O)O)ccc2c1.C=C(C)C(=O)Oc1ccc2cc(C(=O)Oc3ccc(OCc4ccccc4)cc3CCC)ccc2c1.CCCc1cc(OCc2ccccc2)ccc1O.CS(=O)(=O)Cl
InChIInChI=1S/C31H28O5.C16H18O2.C15H12O4.CH3ClO2S.CH4/c1-4-8-25-19-27(34-20-22-9-6-5-7-10-22)15-16-29(25)36-31(33)26-12-11-24-18-28(14-13-23(24)17-26)35-30(32)21(2)3;1-2-6-14-11-15(9-10-16(14)17)18-12-13-7-4-3-5-8-13;1-9(2)15(18)19-13-6-5-10-7-12(14(16)17)4-3-11(10)8-13;1-5(2,3)4;/h5-7,9-19H,2,4,8,20H2,1,3H3;3-5,7-11,17H,2,6,12H2,1H3;3-8H,1H2,2H3,(H,16,17);1H3;1H4
InChIKeyFEPCNCALRDXORL-UHFFFAOYSA-N
MW1109.73 g/mol
LogP14.84
Rot. Bonds17

About methane;methanesulfonyl chloride;6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylic acid;4-phenylmethoxy-2-propylphenol;(4-phenylmethoxy-2-propylphenyl) 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate

methane;methanesulfonyl chloride;6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylic acid;4-phenylmethoxy-2-propylphenol;(4-phenylmethoxy-2-propylphenyl) 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate (PubChem CID 158008506) has the molecular formula C64H65ClO13S and a molecular weight of 1109.73 g/mol. Its IUPAC name is methane;methanesulfonyl chloride;6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylic acid;4-phenylmethoxy-2-propylphenol;(4-phenylmethoxy-2-propylphenyl) 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethane;methanesulfonyl chloride;6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylic acid;4-phenylmethoxy-2-propylphenol;(4-phenylmethoxy-2-propylphenyl) 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate
PubChem CID158008506
Molecular FormulaC64H65ClO13S
Molecular Weight1109.73 g/mol
Exact Mass1108.38
IUPAC Namemethane;methanesulfonyl chloride;6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylic acid;4-phenylmethoxy-2-propylphenol;(4-phenylmethoxy-2-propylphenyl) 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate
SMILESC.C=C(C)C(=O)Oc1ccc2cc(C(=O)O)ccc2c1.C=C(C)C(=O)Oc1ccc2cc(C(=O)Oc3ccc(OCc4ccccc4)cc3CCC)ccc2c1.CCCc1cc(OCc2ccccc2)ccc1O.CS(=O)(=O)Cl
InChIInChI=1S/C31H28O5.C16H18O2.C15H12O4.CH3ClO2S.CH4/c1-4-8-25-19-27(34-20-22-9-6-5-7-10-22)15-16-29(25)36-31(33)26-12-11-24-18-28(14-13-23(24)17-26)35-30(32)21(2)3;1-2-6-14-11-15(9-10-16(14)17)18-12-13-7-4-3-5-8-13;1-9(2)15(18)19-13-6-5-10-7-12(14(16)17)4-3-11(10)8-13;1-5(2,3)4;/h5-7,9-19H,2,4,8,20H2,1,3H3;3-5,7-11,17H,2,6,12H2,1H3;3-8H,1H2,2H3,(H,16,17);1H3;1H4
InChIKeyFEPCNCALRDXORL-UHFFFAOYSA-N
XLogP14.84
TPSA189.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.73
LogP ≤ 514.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

oxolane;[4-[6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxy-3-propylphenyl] 6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate;6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylic acid;2-propylbenzene-1,4-diol
CID 158332049
[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate
CID 59629928
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430
[4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenyl] 2-methylprop-2-enoate
CID 57273241
[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134472247
phenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate
CID 100974126
2-benzyl-4-(2-methylprop-2-enoyloxy)benzoic acid
CID 146222732
(4-hydroxy-3-propylphenyl) acetate
CID 151790700
[4'-(6-phenylmethoxynaphthalene-2-carbonyl)oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] 6-phenylmethoxynaphthalene-2-carboxylate
CID 58894722
(2-acetyl-5-phenylmethoxyphenyl) benzoate
CID 4189871
[3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 23374055
3-hydroxy-4-(2-methylprop-2-enoyloxy)benzoic acid
CID 139746465

Frequently Asked Questions

What is the IUPAC name of methane;methanesulfonyl chloride;6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylic acid;4-phenylmethoxy-2-propylphenol;(4-phenylmethoxy-2-propylphenyl) 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate?
The IUPAC name of methane;methanesulfonyl chloride;6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylic acid;4-phenylmethoxy-2-propylphenol;(4-phenylmethoxy-2-propylphenyl) 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate (CID 158008506) is methane;methanesulfonyl chloride;6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylic acid;4-phenylmethoxy-2-propylphenol;(4-phenylmethoxy-2-propylphenyl) 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for methane;methanesulfonyl chloride;6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylic acid;4-phenylmethoxy-2-propylphenol;(4-phenylmethoxy-2-propylphenyl) 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate?
The canonical SMILES for methane;methanesulfonyl chloride;6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylic acid;4-phenylmethoxy-2-propylphenol;(4-phenylmethoxy-2-propylphenyl) 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate is C.C=C(C)C(=O)Oc1ccc2cc(C(=O)O)ccc2c1.C=C(C)C(=O)Oc1ccc2cc(C(=O)Oc3ccc(OCc4ccccc4)cc3CCC)ccc2c1.CCCc1cc(OCc2ccccc2)ccc1O.CS(=O)(=O)Cl.
What is the InChIKey of methane;methanesulfonyl chloride;6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylic acid;4-phenylmethoxy-2-propylphenol;(4-phenylmethoxy-2-propylphenyl) 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate?
The InChIKey is FEPCNCALRDXORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O5.C16H18O2.C15H12O4.CH3ClO2S.CH4/c1-4-8-25-19-27(34-20-22-9-6-5-7-10-22)15-16-29(25)36-31(33)26-12-11-24-18-28(14-13-23(24)17-26)35-30(32)21(2)3;1-2-6-14-11-15(9-10-16(14)17)18-12-13-7-4-3-5-8-13;1-9(2)15(18)19-13-6-5-10-7-12(14(16)17)4-3-11(10)8-13;1-5(2,3)4;/h5-7,9-19H,2,4,8,20H2,1,3H3;3-5,7-11,17H,2,6,12H2,1H3;3-8H,1H2,2H3,(H,16,17);1H3;1H4.
What are the key properties of methane;methanesulfonyl chloride;6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylic acid;4-phenylmethoxy-2-propylphenol;(4-phenylmethoxy-2-propylphenyl) 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate?
methane;methanesulfonyl chloride;6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylic acid;4-phenylmethoxy-2-propylphenol;(4-phenylmethoxy-2-propylphenyl) 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate has a molecular weight of 1109.73 g/mol, XLogP of 14.84, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methanesulfonyl chloride;6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylic acid;4-phenylmethoxy-2-propylphenol;(4-phenylmethoxy-2-propylphenyl) 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 158008506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).