bis(2-methylpropanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C25H30ClFO8S — CID 123696017

IUPACbis(2-methylpropanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCC(C)C(=O)OCOC(=O)C1C(CSc2ccc(F)c(Cl)c2)CC2C(C(=O)OCOC(=O)C(C)C)C21
InChIInChI=1S/C25H30ClFO8S/c1-12(2)22(28)32-10-34-24(30)19-14(9-36-15-5-6-18(27)17(26)8-15)7-16-20(19)21(16)25(31)35-11-33-23(29)13(3)4/h5-6,8,12-14,16,19-21H,7,9-11H2,1-4H3
InChIKeyJQEHZYDWONRFKV-UHFFFAOYSA-N
MW545.03 g/mol
LogP4.47
Rot. Bonds11

About bis(2-methylpropanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate

bis(2-methylpropanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 123696017) has the molecular formula C25H30ClFO8S and a molecular weight of 545.03 g/mol. Its IUPAC name is bis(2-methylpropanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID123696017
Molecular FormulaC25H30ClFO8S
Molecular Weight545.03 g/mol
Exact Mass544.13
IUPAC Namebis(2-methylpropanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCC(C)C(=O)OCOC(=O)C1C(CSc2ccc(F)c(Cl)c2)CC2C(C(=O)OCOC(=O)C(C)C)C21
InChIInChI=1S/C25H30ClFO8S/c1-12(2)22(28)32-10-34-24(30)19-14(9-36-15-5-6-18(27)17(26)8-15)7-16-20(19)21(16)25(31)35-11-33-23(29)13(3)4/h5-6,8,12-14,16,19-21H,7,9-11H2,1-4H3
InChIKeyJQEHZYDWONRFKV-UHFFFAOYSA-N
XLogP4.47
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.03
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of bis(2-methylpropanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 123696017) is bis(2-methylpropanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for bis(2-methylpropanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for bis(2-methylpropanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CC(C)C(=O)OCOC(=O)C1C(CSc2ccc(F)c(Cl)c2)CC2C(C(=O)OCOC(=O)C(C)C)C21.
What is the InChIKey of bis(2-methylpropanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is JQEHZYDWONRFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFO8S/c1-12(2)22(28)32-10-34-24(30)19-14(9-36-15-5-6-18(27)17(26)8-15)7-16-20(19)21(16)25(31)35-11-33-23(29)13(3)4/h5-6,8,12-14,16,19-21H,7,9-11H2,1-4H3.
What are the key properties of bis(2-methylpropanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
bis(2-methylpropanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 545.03 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 123696017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).