bis(acetyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C22H25FO8S — CID 123757047

IUPACbis(acetyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCC(=O)OCOC(=O)C1C(CSc2ccc(F)c(C)c2)CC2C(C(=O)OCOC(C)=O)C21
InChIInChI=1S/C22H25FO8S/c1-11-6-15(4-5-17(11)23)32-8-14-7-16-19(18(14)21(26)30-9-28-12(2)24)20(16)22(27)31-10-29-13(3)25/h4-6,14,16,18-20H,7-10H2,1-3H3
InChIKeyIENOKUIDVQHUBU-UHFFFAOYSA-N
MW468.50 g/mol
LogP2.85
Rot. Bonds9

About bis(acetyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate

bis(acetyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 123757047) has the molecular formula C22H25FO8S and a molecular weight of 468.50 g/mol. Its IUPAC name is bis(acetyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namebis(acetyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID123757047
Molecular FormulaC22H25FO8S
Molecular Weight468.50 g/mol
Exact Mass468.13
IUPAC Namebis(acetyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCC(=O)OCOC(=O)C1C(CSc2ccc(F)c(C)c2)CC2C(C(=O)OCOC(C)=O)C21
InChIInChI=1S/C22H25FO8S/c1-11-6-15(4-5-17(11)23)32-8-14-7-16-19(18(14)21(26)30-9-28-12(2)24)20(16)22(27)31-10-29-13(3)25/h4-6,14,16,18-20H,7-10H2,1-3H3
InChIKeyIENOKUIDVQHUBU-UHFFFAOYSA-N
XLogP2.85
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 52.85
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(acetyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of bis(acetyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 123757047) is bis(acetyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for bis(acetyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for bis(acetyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CC(=O)OCOC(=O)C1C(CSc2ccc(F)c(C)c2)CC2C(C(=O)OCOC(C)=O)C21.
What is the InChIKey of bis(acetyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is IENOKUIDVQHUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FO8S/c1-11-6-15(4-5-17(11)23)32-8-14-7-16-19(18(14)21(26)30-9-28-12(2)24)20(16)22(27)31-10-29-13(3)25/h4-6,14,16,18-20H,7-10H2,1-3H3.
What are the key properties of bis(acetyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
bis(acetyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 468.50 g/mol, XLogP of 2.85, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 123757047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).