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

C23H26ClFO8S — CID 123412335

IUPACbis(propanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCC(=O)OCOC(=O)C1C(CSc2ccc(F)c(Cl)c2)CC2C(C(=O)OCOC(=O)CC)C21
InChIInChI=1S/C23H26ClFO8S/c1-3-17(26)30-10-32-22(28)19-12(9-34-13-5-6-16(25)15(24)8-13)7-14-20(19)21(14)23(29)33-11-31-18(27)4-2/h5-6,8,12,14,19-21H,3-4,7,9-11H2,1-2H3
InChIKeyIGMSNDAXJBIUBK-UHFFFAOYSA-N
MW516.97 g/mol
LogP3.98
Rot. Bonds11

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

bis(propanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 123412335) has the molecular formula C23H26ClFO8S and a molecular weight of 516.97 g/mol. Its IUPAC name is bis(propanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namebis(propanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID123412335
Molecular FormulaC23H26ClFO8S
Molecular Weight516.97 g/mol
Exact Mass516.10
IUPAC Namebis(propanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCC(=O)OCOC(=O)C1C(CSc2ccc(F)c(Cl)c2)CC2C(C(=O)OCOC(=O)CC)C21
InChIInChI=1S/C23H26ClFO8S/c1-3-17(26)30-10-32-22(28)19-12(9-34-13-5-6-16(25)15(24)8-13)7-14-20(19)21(14)23(29)33-11-31-18(27)4-2/h5-6,8,12,14,19-21H,3-4,7,9-11H2,1-2H3
InChIKeyIGMSNDAXJBIUBK-UHFFFAOYSA-N
XLogP3.98
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.97
LogP ≤ 53.98
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(propanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of bis(propanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 123412335) is bis(propanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for bis(propanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for bis(propanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CCC(=O)OCOC(=O)C1C(CSc2ccc(F)c(Cl)c2)CC2C(C(=O)OCOC(=O)CC)C21.
What is the InChIKey of bis(propanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is IGMSNDAXJBIUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFO8S/c1-3-17(26)30-10-32-22(28)19-12(9-34-13-5-6-16(25)15(24)8-13)7-14-20(19)21(14)23(29)33-11-31-18(27)4-2/h5-6,8,12,14,19-21H,3-4,7,9-11H2,1-2H3.
What are the key properties of bis(propanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
bis(propanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 516.97 g/mol, XLogP of 3.98, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propanoyloxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 123412335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).