methyl (3R)-4,4-bis(benzenesulfonyl)-2-methylidene-3-(2-prop-2-enoxyphenyl)butanoate

C27H26O7S2 — CID 56653945

IUPACmethyl (3R)-4,4-bis(benzenesulfonyl)-2-methylidene-3-(2-prop-2-enoxyphenyl)butanoate
SMILESC=CCOc1ccccc1[C@H](C(=C)C(=O)OC)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H26O7S2/c1-4-19-34-24-18-12-11-17-23(24)25(20(2)26(28)33-3)27(35(29,30)21-13-7-5-8-14-21)36(31,32)22-15-9-6-10-16-22/h4-18,25,27H,1-2,19H2,3H3/t25-/m0/s1
InChIKeyPZFTUJRQUCELTQ-VWLOTQADSA-N
MW526.63 g/mol
LogP4.34
Rot. Bonds11

About methyl (3R)-4,4-bis(benzenesulfonyl)-2-methylidene-3-(2-prop-2-enoxyphenyl)butanoate

methyl (3R)-4,4-bis(benzenesulfonyl)-2-methylidene-3-(2-prop-2-enoxyphenyl)butanoate (PubChem CID 56653945) has the molecular formula C27H26O7S2 and a molecular weight of 526.63 g/mol. Its IUPAC name is methyl (3R)-4,4-bis(benzenesulfonyl)-2-methylidene-3-(2-prop-2-enoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl (3R)-4,4-bis(benzenesulfonyl)-2-methylidene-3-(2-prop-2-enoxyphenyl)butanoate
PubChem CID56653945
Molecular FormulaC27H26O7S2
Molecular Weight526.63 g/mol
Exact Mass526.11
IUPAC Namemethyl (3R)-4,4-bis(benzenesulfonyl)-2-methylidene-3-(2-prop-2-enoxyphenyl)butanoate
SMILESC=CCOc1ccccc1[C@H](C(=C)C(=O)OC)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H26O7S2/c1-4-19-34-24-18-12-11-17-23(24)25(20(2)26(28)33-3)27(35(29,30)21-13-7-5-8-14-21)36(31,32)22-15-9-6-10-16-22/h4-18,25,27H,1-2,19H2,3H3/t25-/m0/s1
InChIKeyPZFTUJRQUCELTQ-VWLOTQADSA-N
XLogP4.34
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-prop-2-enoxybenzoyl)prop-2-enoate
CID 10083253
methyl 2-[phenyl(prop-2-enoxy)methyl]prop-2-enoate
CID 11770323
[2-oxo-1-(2-prop-2-enoxyphenyl)propyl] acetate
CID 51033135
(1S)-N-methyl-1-(2-prop-2-enoxyphenyl)ethanamine
CID 137320021
4,4-dimethyl-1-(2-prop-2-enoxyphenyl)pent-2-yn-1-ol
CID 102215116
[4-(benzenesulfonyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 27510394
methyl (3R,4S)-4-(2-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate
CID 71712550
methyl (3R,4S)-4-benzoyl-2-methylidene-3-phenylhex-5-enoate
CID 71714346
1-[(E)-1-methoxyprop-1-enyl]-2-prop-2-enoxybenzene
CID 67861260
methyl (3R,4S)-4-hydroxy-2-methylidene-3-naphthalen-1-yl-4-phenylbutanoate
CID 164516866
methyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate
CID 23726701
methyl 2-benzhydrylprop-2-enoate
CID 67016942

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4,4-bis(benzenesulfonyl)-2-methylidene-3-(2-prop-2-enoxyphenyl)butanoate?
The IUPAC name of methyl (3R)-4,4-bis(benzenesulfonyl)-2-methylidene-3-(2-prop-2-enoxyphenyl)butanoate (CID 56653945) is methyl (3R)-4,4-bis(benzenesulfonyl)-2-methylidene-3-(2-prop-2-enoxyphenyl)butanoate.
What is the SMILES notation for methyl (3R)-4,4-bis(benzenesulfonyl)-2-methylidene-3-(2-prop-2-enoxyphenyl)butanoate?
The canonical SMILES for methyl (3R)-4,4-bis(benzenesulfonyl)-2-methylidene-3-(2-prop-2-enoxyphenyl)butanoate is C=CCOc1ccccc1[C@H](C(=C)C(=O)OC)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (3R)-4,4-bis(benzenesulfonyl)-2-methylidene-3-(2-prop-2-enoxyphenyl)butanoate?
The InChIKey is PZFTUJRQUCELTQ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26O7S2/c1-4-19-34-24-18-12-11-17-23(24)25(20(2)26(28)33-3)27(35(29,30)21-13-7-5-8-14-21)36(31,32)22-15-9-6-10-16-22/h4-18,25,27H,1-2,19H2,3H3/t25-/m0/s1.
What are the key properties of methyl (3R)-4,4-bis(benzenesulfonyl)-2-methylidene-3-(2-prop-2-enoxyphenyl)butanoate?
methyl (3R)-4,4-bis(benzenesulfonyl)-2-methylidene-3-(2-prop-2-enoxyphenyl)butanoate has a molecular weight of 526.63 g/mol, XLogP of 4.34, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4,4-bis(benzenesulfonyl)-2-methylidene-3-(2-prop-2-enoxyphenyl)butanoate is sourced from PubChem (CID 56653945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).