[4-[[4-(carboxyoxymethyl)phenyl]disulfanyl]phenyl]methyl prop-2-enoate

C18H16O5S2 — CID 90058033

IUPAC[4-[[4-(carboxyoxymethyl)phenyl]disulfanyl]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(SSc2ccc(COC(=O)O)cc2)cc1
InChIInChI=1S/C18H16O5S2/c1-2-17(19)22-11-13-3-7-15(8-4-13)24-25-16-9-5-14(6-10-16)12-23-18(20)21/h2-10H,1,11-12H2,(H,20,21)
InChIKeyBEVRFFQHMUGDLI-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.91
Rot. Bonds8

About [4-[[4-(carboxyoxymethyl)phenyl]disulfanyl]phenyl]methyl prop-2-enoate

[4-[[4-(carboxyoxymethyl)phenyl]disulfanyl]phenyl]methyl prop-2-enoate (PubChem CID 90058033) has the molecular formula C18H16O5S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is [4-[[4-(carboxyoxymethyl)phenyl]disulfanyl]phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-[[4-(carboxyoxymethyl)phenyl]disulfanyl]phenyl]methyl prop-2-enoate
PubChem CID90058033
Molecular FormulaC18H16O5S2
Molecular Weight376.46 g/mol
Exact Mass376.04
IUPAC Name[4-[[4-(carboxyoxymethyl)phenyl]disulfanyl]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(SSc2ccc(COC(=O)O)cc2)cc1
InChIInChI=1S/C18H16O5S2/c1-2-17(19)22-11-13-3-7-15(8-4-13)24-25-16-9-5-14(6-10-16)12-23-18(20)21/h2-10H,1,11-12H2,(H,20,21)
InChIKeyBEVRFFQHMUGDLI-UHFFFAOYSA-N
XLogP4.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-methylsulfanylphenyl)methyl prop-2-enoate
CID 171485836
[4-[4-(prop-2-enoyloxymethyl)benzoyl]phenyl]methyl prop-2-enoate
CID 171722962
benzyl hydrogen carbonate;prop-2-enoic acid
CID 68849942
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
[4-[1-[4-(prop-2-enoyloxymethyl)phenyl]propyl]phenyl]methyl prop-2-enoate
CID 174980361
benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
(4-hydroxyphenyl)methyl hydrogen carbonate
CID 19956654
[4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 20718187
[4-[2-[methyl(trimethylsilyloxy)silyl]ethyl]phenyl]methyl prop-2-enoate
CID 173310321
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
[4-[2-[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-4-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl prop-2-enoate
CID 118605481
[4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate
CID 59716165

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(carboxyoxymethyl)phenyl]disulfanyl]phenyl]methyl prop-2-enoate?
The IUPAC name of [4-[[4-(carboxyoxymethyl)phenyl]disulfanyl]phenyl]methyl prop-2-enoate (CID 90058033) is [4-[[4-(carboxyoxymethyl)phenyl]disulfanyl]phenyl]methyl prop-2-enoate.
What is the SMILES notation for [4-[[4-(carboxyoxymethyl)phenyl]disulfanyl]phenyl]methyl prop-2-enoate?
The canonical SMILES for [4-[[4-(carboxyoxymethyl)phenyl]disulfanyl]phenyl]methyl prop-2-enoate is C=CC(=O)OCc1ccc(SSc2ccc(COC(=O)O)cc2)cc1.
What is the InChIKey of [4-[[4-(carboxyoxymethyl)phenyl]disulfanyl]phenyl]methyl prop-2-enoate?
The InChIKey is BEVRFFQHMUGDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5S2/c1-2-17(19)22-11-13-3-7-15(8-4-13)24-25-16-9-5-14(6-10-16)12-23-18(20)21/h2-10H,1,11-12H2,(H,20,21).
What are the key properties of [4-[[4-(carboxyoxymethyl)phenyl]disulfanyl]phenyl]methyl prop-2-enoate?
[4-[[4-(carboxyoxymethyl)phenyl]disulfanyl]phenyl]methyl prop-2-enoate has a molecular weight of 376.46 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(carboxyoxymethyl)phenyl]disulfanyl]phenyl]methyl prop-2-enoate is sourced from PubChem (CID 90058033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).