(1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl octadecanoate

C34H46O5S — CID 58130349

IUPAC(1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC1=C(c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C34H46O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-32(35)39-27-31-33(28-22-17-16-18-23-28)34(36)29-24-20-21-25-30(29)40(31,37)38/h16-18,20-25H,2-15,19,26-27H2,1H3
InChIKeyNWSKJOHAUHTVNR-UHFFFAOYSA-N
MW566.80 g/mol
LogP8.87
Rot. Bonds19

About (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl octadecanoate

(1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl octadecanoate (PubChem CID 58130349) has the molecular formula C34H46O5S and a molecular weight of 566.80 g/mol. Its IUPAC name is (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl octadecanoate.

Molecular Properties

Compound Name(1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl octadecanoate
PubChem CID58130349
Molecular FormulaC34H46O5S
Molecular Weight566.80 g/mol
Exact Mass566.31
IUPAC Name(1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC1=C(c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C34H46O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-32(35)39-27-31-33(28-22-17-16-18-23-28)34(36)29-24-20-21-25-30(29)40(31,37)38/h16-18,20-25H,2-15,19,26-27H2,1H3
InChIKeyNWSKJOHAUHTVNR-UHFFFAOYSA-N
XLogP8.87
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.80
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate
CID 24873881
benzyl (2S)-3-phenyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]propanoate
CID 58130377
benzyl heptadecanoate
CID 522569
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
4-[(4-oxo-3-phenylthiochromen-2-yl)methoxycarbonyloxy]butyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate
CID 58130359
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
1-O-pentyl 10-O-(2-phenylphenyl) decanedioate
CID 91725688
1-O-octyl 10-O-(2-phenylphenyl) decanedioate
CID 91725692
heptanoic acid;2-phenylaniline
CID 174910764
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
[2-(benzenesulfonyloxy)-2-oxoethyl] decanoate
CID 22164590

Frequently Asked Questions

What is the IUPAC name of (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl octadecanoate?
The IUPAC name of (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl octadecanoate (CID 58130349) is (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl octadecanoate.
What is the SMILES notation for (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl octadecanoate?
The canonical SMILES for (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC1=C(c2ccccc2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl octadecanoate?
The InChIKey is NWSKJOHAUHTVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-32(35)39-27-31-33(28-22-17-16-18-23-28)34(36)29-24-20-21-25-30(29)40(31,37)38/h16-18,20-25H,2-15,19,26-27H2,1H3.
What are the key properties of (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl octadecanoate?
(1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl octadecanoate has a molecular weight of 566.80 g/mol, XLogP of 8.87, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl octadecanoate is sourced from PubChem (CID 58130349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).