bis(ethoxycarbonyloxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C23H26F2O10S — CID 123514066

IUPACbis(ethoxycarbonyloxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)OCOC(=O)C1C(CSc2ccc(F)c(F)c2)CC2C(C(=O)OCOC(=O)OCC)C21
InChIInChI=1S/C23H26F2O10S/c1-3-30-22(28)34-10-32-20(26)17-12(9-36-13-5-6-15(24)16(25)8-13)7-14-18(17)19(14)21(27)33-11-35-23(29)31-4-2/h5-6,8,12,14,17-19H,3-4,7,9-11H2,1-2H3
InChIKeyJQRAYTOEMPDZPY-UHFFFAOYSA-N
MW532.51 g/mol
LogP3.90
Rot. Bonds11

About bis(ethoxycarbonyloxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate

bis(ethoxycarbonyloxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 123514066) has the molecular formula C23H26F2O10S and a molecular weight of 532.51 g/mol. Its IUPAC name is bis(ethoxycarbonyloxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namebis(ethoxycarbonyloxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID123514066
Molecular FormulaC23H26F2O10S
Molecular Weight532.51 g/mol
Exact Mass532.12
IUPAC Namebis(ethoxycarbonyloxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)OCOC(=O)C1C(CSc2ccc(F)c(F)c2)CC2C(C(=O)OCOC(=O)OCC)C21
InChIInChI=1S/C23H26F2O10S/c1-3-30-22(28)34-10-32-20(26)17-12(9-36-13-5-6-15(24)16(25)8-13)7-14-18(17)19(14)21(27)33-11-35-23(29)31-4-2/h5-6,8,12,14,17-19H,3-4,7,9-11H2,1-2H3
InChIKeyJQRAYTOEMPDZPY-UHFFFAOYSA-N
XLogP3.90
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze bis(ethoxycarbonyloxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(ethoxycarbonyloxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of bis(ethoxycarbonyloxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 123514066) is bis(ethoxycarbonyloxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for bis(ethoxycarbonyloxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for bis(ethoxycarbonyloxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CCOC(=O)OCOC(=O)C1C(CSc2ccc(F)c(F)c2)CC2C(C(=O)OCOC(=O)OCC)C21.
What is the InChIKey of bis(ethoxycarbonyloxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is JQRAYTOEMPDZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2O10S/c1-3-30-22(28)34-10-32-20(26)17-12(9-36-13-5-6-15(24)16(25)8-13)7-14-18(17)19(14)21(27)33-11-35-23(29)31-4-2/h5-6,8,12,14,17-19H,3-4,7,9-11H2,1-2H3.
What are the key properties of bis(ethoxycarbonyloxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
bis(ethoxycarbonyloxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 532.51 g/mol, XLogP of 3.90, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethoxycarbonyloxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 123514066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).