2-(2-methylprop-2-enoyloxy)ethanesulfonate;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 2-[hydroxy(phenyl)methyl]prop-2-enoate

C30H35O14S- — CID 159477051

IUPAC2-(2-methylprop-2-enoyloxy)ethanesulfonate;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 2-[hydroxy(phenyl)methyl]prop-2-enoate
SMILESC=C(C)C(=O)OCCS(=O)(=O)[O-].C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C(=C)C(O)c1ccccc1
InChIInChI=1S/C24H26O9.C6H10O5S/c1-5-19(25)30-13-24(14-31-20(26)6-2,15-32-21(27)7-3)16-33-23(29)17(4)22(28)18-11-9-8-10-12-18;1-5(2)6(7)11-3-4-12(8,9)10/h5-12,22,28H,1-4,13-16H2;1,3-4H2,2H3,(H,8,9,10)/p-1
InChIKeyLWMXSUMGYMJVNS-UHFFFAOYSA-M
MW651.66 g/mol
LogP1.64
Rot. Bonds18

About 2-(2-methylprop-2-enoyloxy)ethanesulfonate;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 2-[hydroxy(phenyl)methyl]prop-2-enoate

2-(2-methylprop-2-enoyloxy)ethanesulfonate;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 2-[hydroxy(phenyl)methyl]prop-2-enoate (PubChem CID 159477051) has the molecular formula C30H35O14S- and a molecular weight of 651.66 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethanesulfonate;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 2-[hydroxy(phenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethanesulfonate;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 2-[hydroxy(phenyl)methyl]prop-2-enoate
PubChem CID159477051
Molecular FormulaC30H35O14S-
Molecular Weight651.66 g/mol
Exact Mass651.18
IUPAC Name2-(2-methylprop-2-enoyloxy)ethanesulfonate;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 2-[hydroxy(phenyl)methyl]prop-2-enoate
SMILESC=C(C)C(=O)OCCS(=O)(=O)[O-].C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C(=C)C(O)c1ccccc1
InChIInChI=1S/C24H26O9.C6H10O5S/c1-5-19(25)30-13-24(14-31-20(26)6-2,15-32-21(27)7-3)16-33-23(29)17(4)22(28)18-11-9-8-10-12-18;1-5(2)6(7)11-3-4-12(8,9)10/h5-12,22,28H,1-4,13-16H2;1,3-4H2,2H3,(H,8,9,10)/p-1
InChIKeyLWMXSUMGYMJVNS-UHFFFAOYSA-M
XLogP1.64
TPSA208.93 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.66
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethanesulfonate;pyridin-1-ium
CID 87218095
2-hydroxyethyl prop-2-enoate;styrene;2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 174793037
sodium 2-prop-2-enoyloxyethanesulfonate
CID 23682460
calcium bis(2-prop-2-enoyloxyethanesulfonate)
CID 142701395
(2-hydroxy-2-phenylpropyl) 2-methylprop-2-enoate
CID 122518351
[(2S)-2-benzyl-4-oxohex-5-enyl] prop-2-enoate;1,4-bis(ethenyl)benzene;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 161442330
3-benzhydrylsulfonylpropyl prop-2-enoate
CID 175221844
prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene
CID 68553077
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylprop-2-enoate;phthalic acid
CID 174553100
[(2R)-2-hydroxy-2-phenylacetyl] 2-methylprop-2-enoate
CID 88758596
6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate
CID 140800705
potassium 3-prop-2-enoyloxypropane-1-sulfonate
CID 23663682

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethanesulfonate;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 2-[hydroxy(phenyl)methyl]prop-2-enoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethanesulfonate;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 2-[hydroxy(phenyl)methyl]prop-2-enoate (CID 159477051) is 2-(2-methylprop-2-enoyloxy)ethanesulfonate;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 2-[hydroxy(phenyl)methyl]prop-2-enoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethanesulfonate;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 2-[hydroxy(phenyl)methyl]prop-2-enoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethanesulfonate;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 2-[hydroxy(phenyl)methyl]prop-2-enoate is C=C(C)C(=O)OCCS(=O)(=O)[O-].C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C(=C)C(O)c1ccccc1.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethanesulfonate;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 2-[hydroxy(phenyl)methyl]prop-2-enoate?
The InChIKey is LWMXSUMGYMJVNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H26O9.C6H10O5S/c1-5-19(25)30-13-24(14-31-20(26)6-2,15-32-21(27)7-3)16-33-23(29)17(4)22(28)18-11-9-8-10-12-18;1-5(2)6(7)11-3-4-12(8,9)10/h5-12,22,28H,1-4,13-16H2;1,3-4H2,2H3,(H,8,9,10)/p-1.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethanesulfonate;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 2-[hydroxy(phenyl)methyl]prop-2-enoate?
2-(2-methylprop-2-enoyloxy)ethanesulfonate;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 2-[hydroxy(phenyl)methyl]prop-2-enoate has a molecular weight of 651.66 g/mol, XLogP of 1.64, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethanesulfonate;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 2-[hydroxy(phenyl)methyl]prop-2-enoate is sourced from PubChem (CID 159477051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).