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

C44H34F2O16S2 — CID 59181122

IUPAC[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoate
SMILESC=C(F)C(=O)OCOC(=O)Oc1ccc(C(=O)Oc2ccc(SC(=O)[C@H]3CCCC[C@@H]3C(=O)Sc3ccc(OC(=O)c4ccc(OC(=O)OCOC(=O)C(=C)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H34F2O16S2/c1-25(45)37(47)55-23-57-43(53)61-31-11-7-27(8-12-31)39(49)59-29-15-19-33(20-16-29)63-41(51)35-5-3-4-6-36(35)42(52)64-34-21-17-30(18-22-34)60-40(50)28-9-13-32(14-10-28)62-44(54)58-24-56-38(48)26(2)46/h7-22,35-36H,1-6,23-24H2/t35-,36-/m0/s1
InChIKeyCIFWCVNWDJJXPO-ZPGRZCPFSA-N
MW920.87 g/mol
LogP8.87
Rot. Bonds16

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

[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoate (PubChem CID 59181122) has the molecular formula C44H34F2O16S2 and a molecular weight of 920.87 g/mol. Its IUPAC name is [4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoate.

Molecular Properties

Compound Name[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoate
PubChem CID59181122
Molecular FormulaC44H34F2O16S2
Molecular Weight920.87 g/mol
Exact Mass920.13
IUPAC Name[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoate
SMILESC=C(F)C(=O)OCOC(=O)Oc1ccc(C(=O)Oc2ccc(SC(=O)[C@H]3CCCC[C@@H]3C(=O)Sc3ccc(OC(=O)c4ccc(OC(=O)OCOC(=O)C(=C)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H34F2O16S2/c1-25(45)37(47)55-23-57-43(53)61-31-11-7-27(8-12-31)39(49)59-29-15-19-33(20-16-29)63-41(51)35-5-3-4-6-36(35)42(52)64-34-21-17-30(18-22-34)60-40(50)28-9-13-32(14-10-28)62-44(54)58-24-56-38(48)26(2)46/h7-22,35-36H,1-6,23-24H2/t35-,36-/m0/s1
InChIKeyCIFWCVNWDJJXPO-ZPGRZCPFSA-N
XLogP8.87
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.87
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoate with MolForge

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Related Compounds

CID 57528039
CID 57528039
CID 57528061
CID 57528061
CID 57528075
CID 57528075
CID 57528095
CID 57528095
CID 57560421
CID 57560421
CID 57560434
CID 57560434
CID 58958784
CID 58958784
CID 59181043
CID 59181043
CID 59181058
CID 59181058
CID 59181061
CID 59181061
CID 59181073
CID 59181073
CID 59181079
CID 59181079

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoate?
The IUPAC name of [4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoate (CID 59181122) is [4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoate.
What is the SMILES notation for [4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoate?
The canonical SMILES for [4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoate is C=C(F)C(=O)OCOC(=O)Oc1ccc(C(=O)Oc2ccc(SC(=O)[C@H]3CCCC[C@@H]3C(=O)Sc3ccc(OC(=O)c4ccc(OC(=O)OCOC(=O)C(=C)F)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoate?
The InChIKey is CIFWCVNWDJJXPO-ZPGRZCPFSA-N. The full InChI is InChI=1S/C44H34F2O16S2/c1-25(45)37(47)55-23-57-43(53)61-31-11-7-27(8-12-31)39(49)59-29-15-19-33(20-16-29)63-41(51)35-5-3-4-6-36(35)42(52)64-34-21-17-30(18-22-34)60-40(50)28-9-13-32(14-10-28)62-44(54)58-24-56-38(48)26(2)46/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-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoate?
[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoate has a molecular weight of 920.87 g/mol, XLogP of 8.87, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoate is sourced from PubChem (CID 59181122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).