2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]ethoxycarbonyloxymethyl 2-acetyloxybenzoate

C22H18O8S3 — CID 53391965

IUPAC2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]ethoxycarbonyloxymethyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCOC(=O)OCCOc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C22H18O8S3/c1-14(23)30-18-5-3-2-4-17(18)21(24)28-13-29-22(25)27-11-10-26-16-8-6-15(7-9-16)19-12-20(31)33-32-19/h2-9,12H,10-11,13H2,1H3
InChIKeyOOQVZTLXSXOQGM-UHFFFAOYSA-N
MW506.58 g/mol
LogP5.48
Rot. Bonds9

About 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]ethoxycarbonyloxymethyl 2-acetyloxybenzoate

2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]ethoxycarbonyloxymethyl 2-acetyloxybenzoate (PubChem CID 53391965) has the molecular formula C22H18O8S3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]ethoxycarbonyloxymethyl 2-acetyloxybenzoate.

Molecular Properties

Compound Name2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]ethoxycarbonyloxymethyl 2-acetyloxybenzoate
PubChem CID53391965
Molecular FormulaC22H18O8S3
Molecular Weight506.58 g/mol
Exact Mass506.02
IUPAC Name2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]ethoxycarbonyloxymethyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCOC(=O)OCCOc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C22H18O8S3/c1-14(23)30-18-5-3-2-4-17(18)21(24)28-13-29-22(25)27-11-10-26-16-8-6-15(7-9-16)19-12-20(31)33-32-19/h2-9,12H,10-11,13H2,1H3
InChIKeyOOQVZTLXSXOQGM-UHFFFAOYSA-N
XLogP5.48
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(4-nitrooxybutoxy)benzoate
CID 118597519
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
4-nitrooxybutyl 2-acetyloxy-4-[[4-(5-sulfanylidenedithiol-3-yl)phenyl]diazenyl]benzoate
CID 90323376
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate
CID 90323322
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-acetyloxy-1λ3-iodacyclohexa-1,3,5-triene-3-carboxylate
CID 143612232
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
2-phenoxyethyl 2-benzoyloxybenzoate
CID 17138536
2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid
CID 124895090
tert-butyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate
CID 172537438
4-oxopentyl 2-acetyloxybenzoate
CID 89129205
2-(4-phenylphenoxy)ethyl acetate
CID 101023594

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]ethoxycarbonyloxymethyl 2-acetyloxybenzoate?
The IUPAC name of 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]ethoxycarbonyloxymethyl 2-acetyloxybenzoate (CID 53391965) is 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]ethoxycarbonyloxymethyl 2-acetyloxybenzoate.
What is the SMILES notation for 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]ethoxycarbonyloxymethyl 2-acetyloxybenzoate?
The canonical SMILES for 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]ethoxycarbonyloxymethyl 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OCOC(=O)OCCOc1ccc(-c2cc(=S)ss2)cc1.
What is the InChIKey of 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]ethoxycarbonyloxymethyl 2-acetyloxybenzoate?
The InChIKey is OOQVZTLXSXOQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O8S3/c1-14(23)30-18-5-3-2-4-17(18)21(24)28-13-29-22(25)27-11-10-26-16-8-6-15(7-9-16)19-12-20(31)33-32-19/h2-9,12H,10-11,13H2,1H3.
What are the key properties of 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]ethoxycarbonyloxymethyl 2-acetyloxybenzoate?
2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]ethoxycarbonyloxymethyl 2-acetyloxybenzoate has a molecular weight of 506.58 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]ethoxycarbonyloxymethyl 2-acetyloxybenzoate is sourced from PubChem (CID 53391965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).