1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate

C30H26F4O12S2-2 — CID 123878960

IUPAC1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate
SMILESC=C(C)C(=O)Oc1ccc2cc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])ccc2c1.C=Cc1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H16F2O7S.C12H12F2O5S/c1-10(2)16(21)27-15-7-6-12-8-14(5-4-13(12)9-15)17(22)26-11(3)18(19,20)28(23,24)25;1-3-9-4-6-10(7-5-9)11(15)19-8(2)12(13,14)20(16,17)18/h4-9,11H,1H2,2-3H3,(H,23,24,25);3-8H,1H2,2H3,(H,16,17,18)/p-2
InChIKeyZLEXVNNAWVPINN-UHFFFAOYSA-L
MW718.65 g/mol
LogP5.02
Rot. Bonds11

About 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate

1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate (PubChem CID 123878960) has the molecular formula C30H26F4O12S2-2 and a molecular weight of 718.65 g/mol. Its IUPAC name is 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate
PubChem CID123878960
Molecular FormulaC30H26F4O12S2-2
Molecular Weight718.65 g/mol
Exact Mass718.08
IUPAC Name1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate
SMILESC=C(C)C(=O)Oc1ccc2cc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])ccc2c1.C=Cc1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H16F2O7S.C12H12F2O5S/c1-10(2)16(21)27-15-7-6-12-8-14(5-4-13(12)9-15)17(22)26-11(3)18(19,20)28(23,24)25;1-3-9-4-6-10(7-5-9)11(15)19-8(2)12(13,14)20(16,17)18/h4-9,11H,1H2,2-3H3,(H,23,24,25);3-8H,1H2,2H3,(H,16,17,18)/p-2
InChIKeyZLEXVNNAWVPINN-UHFFFAOYSA-L
XLogP5.02
TPSA193.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.65
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

6-Acetylphenanthren-3-yl acetate
CID 219944
2,2,2-Trifluoroethyl 3-[(2-naphthyloxy)methyl]benzoate
CID 1011983
Ethyl 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzoate
CID 6540219
4-(4-Carboxyphenyl)-7-[(2,6-dimethylphenyl)methoxy]naphthalene-2-carboxylic acid
CID 42630690
(3-Oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2453078
7-(2,6-Dimethylbenzyloxy)-2-naphthoic acid
CID 54580937
Methyl 3-(6-methoxynaphthalen-2-yl)-4-methylbenzoate
CID 118713063
methyl 2,5-bis[[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]methyl]benzoate
CID 137648375
(3,8-Dimethyl-5-propan-2-ylnaphthalen-2-yl) 4-methylbenzoate
CID 137658532
4-(5-thioxo-5H-1,2-dithiol-3-yl)phenyl 2-(2-methoxynaphthalen-6-yl)propanoate
CID 25065986
Methyl 4-(2-methoxynaphthalen-6-yl)benzoate
CID 90298521
(3,8-Dimethyl-5-propan-2-ylnaphthalen-2-yl) benzoate
CID 137633571

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate?
The IUPAC name of 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate (CID 123878960) is 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate is C=C(C)C(=O)Oc1ccc2cc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])ccc2c1.C=Cc1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.
What is the InChIKey of 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate?
The InChIKey is ZLEXVNNAWVPINN-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H16F2O7S.C12H12F2O5S/c1-10(2)16(21)27-15-7-6-12-8-14(5-4-13(12)9-15)17(22)26-11(3)18(19,20)28(23,24)25;1-3-9-4-6-10(7-5-9)11(15)19-8(2)12(13,14)20(16,17)18/h4-9,11H,1H2,2-3H3,(H,23,24,25);3-8H,1H2,2H3,(H,16,17,18)/p-2.
What are the key properties of 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate?
1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate has a molecular weight of 718.65 g/mol, XLogP of 5.02, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 123878960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).