[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxy)benzoate

C42H34F2O12S2 — CID 59181061

IUPAC[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxy)benzoate
SMILESC=C(F)C(=O)OCOc1ccc(C(=O)Oc2ccc(SC(=O)[C@H]3CCCC[C@@H]3C(=O)Sc3ccc(OC(=O)c4ccc(OCOC(=O)C(=C)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H34F2O12S2/c1-25(43)37(45)53-23-51-29-11-7-27(8-12-29)39(47)55-31-15-19-33(20-16-31)57-41(49)35-5-3-4-6-36(35)42(50)58-34-21-17-32(18-22-34)56-40(48)28-9-13-30(14-10-28)52-24-54-38(46)26(2)44/h7-22,35-36H,1-6,23-24H2/t35-,36-/m0/s1
InChIKeyLXQKFDAMQKDTNB-ZPGRZCPFSA-N
MW832.85 g/mol
LogP8.59
Rot. Bonds16

About [4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxy)benzoate

[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxy)benzoate (PubChem CID 59181061) has the molecular formula C42H34F2O12S2 and a molecular weight of 832.85 g/mol. Its IUPAC name is [4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxy)benzoate.

Molecular Properties

Compound Name[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxy)benzoate
PubChem CID59181061
Molecular FormulaC42H34F2O12S2
Molecular Weight832.85 g/mol
Exact Mass832.15
IUPAC Name[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxy)benzoate
SMILESC=C(F)C(=O)OCOc1ccc(C(=O)Oc2ccc(SC(=O)[C@H]3CCCC[C@@H]3C(=O)Sc3ccc(OC(=O)c4ccc(OCOC(=O)C(=C)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H34F2O12S2/c1-25(43)37(45)53-23-51-29-11-7-27(8-12-29)39(47)55-31-15-19-33(20-16-31)57-41(49)35-5-3-4-6-36(35)42(50)58-34-21-17-32(18-22-34)56-40(48)28-9-13-30(14-10-28)52-24-54-38(46)26(2)44/h7-22,35-36H,1-6,23-24H2/t35-,36-/m0/s1
InChIKeyLXQKFDAMQKDTNB-ZPGRZCPFSA-N
XLogP8.59
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.85
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxy)benzoate?
The IUPAC name of [4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxy)benzoate (CID 59181061) is [4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxy)benzoate.
What is the SMILES notation for [4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxy)benzoate?
The canonical SMILES for [4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxy)benzoate is C=C(F)C(=O)OCOc1ccc(C(=O)Oc2ccc(SC(=O)[C@H]3CCCC[C@@H]3C(=O)Sc3ccc(OC(=O)c4ccc(OCOC(=O)C(=C)F)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxy)benzoate?
The InChIKey is LXQKFDAMQKDTNB-ZPGRZCPFSA-N. The full InChI is InChI=1S/C42H34F2O12S2/c1-25(43)37(45)53-23-51-29-11-7-27(8-12-29)39(47)55-31-15-19-33(20-16-31)57-41(49)35-5-3-4-6-36(35)42(50)58-34-21-17-32(18-22-34)56-40(48)28-9-13-30(14-10-28)52-24-54-38(46)26(2)44/h7-22,35-36H,1-6,23-24H2/t35-,36-/m0/s1.
What are the key properties of [4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxy)benzoate?
[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxy)benzoate has a molecular weight of 832.85 g/mol, XLogP of 8.59, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 59181061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).