[4-[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl]sulfanylcarbonylphenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate

C44H34F2O14S4 — CID 59181058

IUPAC[4-[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl]sulfanylcarbonylphenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OCOC(=O)Oc1ccc(C(=O)Sc2ccc(SC(=O)[C@H]3CCCC[C@@H]3C(=O)Sc3ccc(SC(=O)c4ccc(OC(=O)OCOC(=O)C(=C)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H34F2O14S4/c1-25(45)37(47)55-23-57-43(53)59-29-11-7-27(8-12-29)39(49)61-31-15-19-33(20-16-31)63-41(51)35-5-3-4-6-36(35)42(52)64-34-21-17-32(18-22-34)62-40(50)28-9-13-30(14-10-28)60-44(54)58-24-56-38(48)26(2)46/h7-22,35-36H,1-6,23-24H2/t35-,36-/m0/s1
InChIKeyQFMRGXYHVVAYNJ-ZPGRZCPFSA-N
MW953.01 g/mol
LogP10.29
Rot. Bonds16

About [4-[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl]sulfanylcarbonylphenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate

[4-[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl]sulfanylcarbonylphenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate (PubChem CID 59181058) has the molecular formula C44H34F2O14S4 and a molecular weight of 953.01 g/mol. Its IUPAC name is [4-[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl]sulfanylcarbonylphenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl]sulfanylcarbonylphenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate
PubChem CID59181058
Molecular FormulaC44H34F2O14S4
Molecular Weight953.01 g/mol
Exact Mass952.08
IUPAC Name[4-[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl]sulfanylcarbonylphenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OCOC(=O)Oc1ccc(C(=O)Sc2ccc(SC(=O)[C@H]3CCCC[C@@H]3C(=O)Sc3ccc(SC(=O)c4ccc(OC(=O)OCOC(=O)C(=C)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H34F2O14S4/c1-25(45)37(47)55-23-57-43(53)59-29-11-7-27(8-12-29)39(49)61-31-15-19-33(20-16-31)63-41(51)35-5-3-4-6-36(35)42(52)64-34-21-17-32(18-22-34)62-40(50)28-9-13-30(14-10-28)60-44(54)58-24-56-38(48)26(2)46/h7-22,35-36H,1-6,23-24H2/t35-,36-/m0/s1
InChIKeyQFMRGXYHVVAYNJ-ZPGRZCPFSA-N
XLogP10.29
TPSA191.94 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.01
LogP ≤ 510.29
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': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl]sulfanylcarbonylphenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate?
The IUPAC name of [4-[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl]sulfanylcarbonylphenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate (CID 59181058) is [4-[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl]sulfanylcarbonylphenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate.
What is the SMILES notation for [4-[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl]sulfanylcarbonylphenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate?
The canonical SMILES for [4-[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl]sulfanylcarbonylphenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate is C=C(F)C(=O)OCOC(=O)Oc1ccc(C(=O)Sc2ccc(SC(=O)[C@H]3CCCC[C@@H]3C(=O)Sc3ccc(SC(=O)c4ccc(OC(=O)OCOC(=O)C(=C)F)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl]sulfanylcarbonylphenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate?
The InChIKey is QFMRGXYHVVAYNJ-ZPGRZCPFSA-N. The full InChI is InChI=1S/C44H34F2O14S4/c1-25(45)37(47)55-23-57-43(53)59-29-11-7-27(8-12-29)39(49)61-31-15-19-33(20-16-31)63-41(51)35-5-3-4-6-36(35)42(52)64-34-21-17-32(18-22-34)62-40(50)28-9-13-30(14-10-28)60-44(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-[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl]sulfanylcarbonylphenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate?
[4-[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl]sulfanylcarbonylphenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate has a molecular weight of 953.01 g/mol, XLogP of 10.29, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl]sulfanylcarbonylphenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate is sourced from PubChem (CID 59181058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).