diacetyl 2-[[2,6-bis(acetyloxycarbonyl)phenyl]disulfanyl]benzene-1,3-dicarboxylate

C24H18O12S2 — CID 88531370

IUPACdiacetyl 2-[[2,6-bis(acetyloxycarbonyl)phenyl]disulfanyl]benzene-1,3-dicarboxylate
SMILESCC(=O)OC(=O)c1cccc(C(=O)OC(C)=O)c1SSc1c(C(=O)OC(C)=O)cccc1C(=O)OC(C)=O
InChIInChI=1S/C24H18O12S2/c1-11(25)33-21(29)15-7-5-8-16(22(30)34-12(2)26)19(15)37-38-20-17(23(31)35-13(3)27)9-6-10-18(20)24(32)36-14(4)28/h5-10H,1-4H3
InChIKeyNORWUMKDKOWLIQ-UHFFFAOYSA-N
MW562.53 g/mol
LogP3.30
Rot. Bonds7

About diacetyl 2-[[2,6-bis(acetyloxycarbonyl)phenyl]disulfanyl]benzene-1,3-dicarboxylate

diacetyl 2-[[2,6-bis(acetyloxycarbonyl)phenyl]disulfanyl]benzene-1,3-dicarboxylate (PubChem CID 88531370) has the molecular formula C24H18O12S2 and a molecular weight of 562.53 g/mol. Its IUPAC name is diacetyl 2-[[2,6-bis(acetyloxycarbonyl)phenyl]disulfanyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediacetyl 2-[[2,6-bis(acetyloxycarbonyl)phenyl]disulfanyl]benzene-1,3-dicarboxylate
PubChem CID88531370
Molecular FormulaC24H18O12S2
Molecular Weight562.53 g/mol
Exact Mass562.02
IUPAC Namediacetyl 2-[[2,6-bis(acetyloxycarbonyl)phenyl]disulfanyl]benzene-1,3-dicarboxylate
SMILESCC(=O)OC(=O)c1cccc(C(=O)OC(C)=O)c1SSc1c(C(=O)OC(C)=O)cccc1C(=O)OC(C)=O
InChIInChI=1S/C24H18O12S2/c1-11(25)33-21(29)15-7-5-8-16(22(30)34-12(2)26)19(15)37-38-20-17(23(31)35-13(3)27)9-6-10-18(20)24(32)36-14(4)28/h5-10H,1-4H3
InChIKeyNORWUMKDKOWLIQ-UHFFFAOYSA-N
XLogP3.30
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.53
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze diacetyl 2-[[2,6-bis(acetyloxycarbonyl)phenyl]disulfanyl]benzene-1,3-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

acetyl 2,3-difluorobenzoate
CID 150014142
strontium;acetyl 2-hydroxybenzoate;hydride
CID 172999846
calcium;acetyl 2-hydroxybenzoate;hydride
CID 173063515
acetyl 2-iodo-3-methylbenzoate
CID 175057557
2-O-acetyl 1-O-(2-acetyloxyethenyl) benzene-1,2-dicarboxylate
CID 174376355
2-acetyloxycarbonylbenzenesulfonic acid
CID 174574667
acetyl 3-ethyl-2-nitrobenzoate
CID 54068023
acetyl 2-ethyl-3-(trifluoromethyl)benzoate
CID 151362688
acetyl 2,6-dimethoxybenzoate
CID 57154954
acetyl 2-(2,6-dichloroanilino)-3-methylbenzoate
CID 174742903
CID 162308474
CID 162308474
2-O-acetyl 1-O-ethyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid
CID 174493547

Frequently Asked Questions

What is the IUPAC name of diacetyl 2-[[2,6-bis(acetyloxycarbonyl)phenyl]disulfanyl]benzene-1,3-dicarboxylate?
The IUPAC name of diacetyl 2-[[2,6-bis(acetyloxycarbonyl)phenyl]disulfanyl]benzene-1,3-dicarboxylate (CID 88531370) is diacetyl 2-[[2,6-bis(acetyloxycarbonyl)phenyl]disulfanyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for diacetyl 2-[[2,6-bis(acetyloxycarbonyl)phenyl]disulfanyl]benzene-1,3-dicarboxylate?
The canonical SMILES for diacetyl 2-[[2,6-bis(acetyloxycarbonyl)phenyl]disulfanyl]benzene-1,3-dicarboxylate is CC(=O)OC(=O)c1cccc(C(=O)OC(C)=O)c1SSc1c(C(=O)OC(C)=O)cccc1C(=O)OC(C)=O.
What is the InChIKey of diacetyl 2-[[2,6-bis(acetyloxycarbonyl)phenyl]disulfanyl]benzene-1,3-dicarboxylate?
The InChIKey is NORWUMKDKOWLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O12S2/c1-11(25)33-21(29)15-7-5-8-16(22(30)34-12(2)26)19(15)37-38-20-17(23(31)35-13(3)27)9-6-10-18(20)24(32)36-14(4)28/h5-10H,1-4H3.
What are the key properties of diacetyl 2-[[2,6-bis(acetyloxycarbonyl)phenyl]disulfanyl]benzene-1,3-dicarboxylate?
diacetyl 2-[[2,6-bis(acetyloxycarbonyl)phenyl]disulfanyl]benzene-1,3-dicarboxylate has a molecular weight of 562.53 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for diacetyl 2-[[2,6-bis(acetyloxycarbonyl)phenyl]disulfanyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 88531370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).