ethenyl (9S)-9-methyl-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanyl-9H-fluorene-2-carboxylate

C29H24O6S — CID 155241751

IUPACethenyl (9S)-9-methyl-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanyl-9H-fluorene-2-carboxylate
SMILESC=COC(=O)c1ccc2c(c1)[C@H](C)c1cc(SC(=O)c3ccc(OCCOC(=O)C=C)cc3)ccc1-2
InChIInChI=1S/C29H24O6S/c1-4-27(30)35-15-14-34-21-9-6-19(7-10-21)29(32)36-22-11-13-24-23-12-8-20(28(31)33-5-2)16-25(23)18(3)26(24)17-22/h4-13,16-18H,1-2,14-15H2,3H3/t18-/m0/s1
InChIKeyKTRNFDAMRIZLOV-SFHVURJKSA-N
MW500.57 g/mol
LogP6.16
Rot. Bonds9

About ethenyl (9S)-9-methyl-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanyl-9H-fluorene-2-carboxylate

ethenyl (9S)-9-methyl-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanyl-9H-fluorene-2-carboxylate (PubChem CID 155241751) has the molecular formula C29H24O6S and a molecular weight of 500.57 g/mol. Its IUPAC name is ethenyl (9S)-9-methyl-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanyl-9H-fluorene-2-carboxylate.

Molecular Properties

Compound Nameethenyl (9S)-9-methyl-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanyl-9H-fluorene-2-carboxylate
PubChem CID155241751
Molecular FormulaC29H24O6S
Molecular Weight500.57 g/mol
Exact Mass500.13
IUPAC Nameethenyl (9S)-9-methyl-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanyl-9H-fluorene-2-carboxylate
SMILESC=COC(=O)c1ccc2c(c1)[C@H](C)c1cc(SC(=O)c3ccc(OCCOC(=O)C=C)cc3)ccc1-2
InChIInChI=1S/C29H24O6S/c1-4-27(30)35-15-14-34-21-9-6-19(7-10-21)29(32)36-22-11-13-24-23-12-8-20(28(31)33-5-2)16-25(23)18(3)26(24)17-22/h4-13,16-18H,1-2,14-15H2,3H3/t18-/m0/s1
InChIKeyKTRNFDAMRIZLOV-SFHVURJKSA-N
XLogP6.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate
CID 155241489
3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate
CID 155242023
2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate
CID 155242054
4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate
CID 155241438
6-[4-[8-ethyl-9-methyl-7-(2-prop-2-enoyloxyethoxy)-9H-fluorene-2-carbonyl]sulfanylphenoxy]hexyl 2-methylprop-2-enoate
CID 155241551
[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 159184037
ethenyl 9-ethyl-7-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]-3-methylphenyl]sulfanylcarbonyl-9H-fluorene-2-carboxylate
CID 155241642
ethenyl 6-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]sulfanylphenoxy]hexanoate
CID 155241765
2-[4-[4-[2-[4-[2-[4-(3-prop-2-enoylsulfanylpropoxy)phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]ethyl prop-2-enoate
CID 155241973
[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl] 7-[4-(2-fluoroprop-2-enoyloxy)butoxy]-9-methyl-9H-fluorene-2-carboxylate
CID 139409043
4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate
CID 155241729
4-[[9-methyl-7-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]butyl 2-(methoxymethyl)prop-2-enoate
CID 155241548

Frequently Asked Questions

What is the IUPAC name of ethenyl (9S)-9-methyl-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanyl-9H-fluorene-2-carboxylate?
The IUPAC name of ethenyl (9S)-9-methyl-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanyl-9H-fluorene-2-carboxylate (CID 155241751) is ethenyl (9S)-9-methyl-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanyl-9H-fluorene-2-carboxylate.
What is the SMILES notation for ethenyl (9S)-9-methyl-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanyl-9H-fluorene-2-carboxylate?
The canonical SMILES for ethenyl (9S)-9-methyl-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanyl-9H-fluorene-2-carboxylate is C=COC(=O)c1ccc2c(c1)[C@H](C)c1cc(SC(=O)c3ccc(OCCOC(=O)C=C)cc3)ccc1-2.
What is the InChIKey of ethenyl (9S)-9-methyl-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanyl-9H-fluorene-2-carboxylate?
The InChIKey is KTRNFDAMRIZLOV-SFHVURJKSA-N. The full InChI is InChI=1S/C29H24O6S/c1-4-27(30)35-15-14-34-21-9-6-19(7-10-21)29(32)36-22-11-13-24-23-12-8-20(28(31)33-5-2)16-25(23)18(3)26(24)17-22/h4-13,16-18H,1-2,14-15H2,3H3/t18-/m0/s1.
What are the key properties of ethenyl (9S)-9-methyl-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanyl-9H-fluorene-2-carboxylate?
ethenyl (9S)-9-methyl-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanyl-9H-fluorene-2-carboxylate has a molecular weight of 500.57 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (9S)-9-methyl-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanyl-9H-fluorene-2-carboxylate is sourced from PubChem (CID 155241751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).