2-[2-[benzenesulfonyl(carboxy)methylidene]-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-phenylperoxysulfanylacetic acid

C40H46O10S6 — CID 59449138

IUPAC2-[2-[benzenesulfonyl(carboxy)methylidene]-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-phenylperoxysulfanylacetic acid
SMILESCCCCC(CC)COc1c2c(c(OCC(CC)CCCC)c3c1SC(=C(C(=O)O)S(=O)(=O)c1ccccc1)S3)SC(=C(SOOc1ccccc1)C(=O)O)S2
InChIInChI=1S/C40H46O10S6/c1-5-9-17-25(7-3)23-47-29-31-32(52-39(51-31)35(37(41)42)55-50-49-27-19-13-11-14-20-27)30(48-24-26(8-4)18-10-6-2)34-33(29)53-40(54-34)36(38(43)44)56(45,46)28-21-15-12-16-22-28/h11-16,19-22,25-26H,5-10,17-18,23-24H2,1-4H3,(H,41,42)(H,43,44)/b39-35-,40-36-
InChIKeyJTQPVCHWIPEOQK-OVTCTGMWSA-N
MW879.20 g/mol
LogP11.91
Rot. Bonds22

About 2-[2-[benzenesulfonyl(carboxy)methylidene]-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-phenylperoxysulfanylacetic acid

2-[2-[benzenesulfonyl(carboxy)methylidene]-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-phenylperoxysulfanylacetic acid (PubChem CID 59449138) has the molecular formula C40H46O10S6 and a molecular weight of 879.20 g/mol. Its IUPAC name is 2-[2-[benzenesulfonyl(carboxy)methylidene]-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-phenylperoxysulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[benzenesulfonyl(carboxy)methylidene]-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-phenylperoxysulfanylacetic acid
PubChem CID59449138
Molecular FormulaC40H46O10S6
Molecular Weight879.20 g/mol
Exact Mass878.14
IUPAC Name2-[2-[benzenesulfonyl(carboxy)methylidene]-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-phenylperoxysulfanylacetic acid
SMILESCCCCC(CC)COc1c2c(c(OCC(CC)CCCC)c3c1SC(=C(C(=O)O)S(=O)(=O)c1ccccc1)S3)SC(=C(SOOc1ccccc1)C(=O)O)S2
InChIInChI=1S/C40H46O10S6/c1-5-9-17-25(7-3)23-47-29-31-32(52-39(51-31)35(37(41)42)55-50-49-27-19-13-11-14-20-27)30(48-24-26(8-4)18-10-6-2)34-33(29)53-40(54-34)36(38(43)44)56(45,46)28-21-15-12-16-22-28/h11-16,19-22,25-26H,5-10,17-18,23-24H2,1-4H3,(H,41,42)(H,43,44)/b39-35-,40-36-
InChIKeyJTQPVCHWIPEOQK-OVTCTGMWSA-N
XLogP11.91
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.20
LogP ≤ 511.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexoxybenzene;methoxyboronic acid
CID 23293414
2-[4,8-bis(2-ethylhexoxy)-2-[isocyano(methylsulfonyl)methylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-methylsulfonylacetonitrile
CID 59171572
[(6E)-6-(2-amino-1-isocyano-2-oxoethylidene)-2-[1-(benzenesulfonyl)-2-ethoxy-2-oxoethylidene]-4-phenylmethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] 2-ethylhexanoate
CID 59171582
2,6,9,10-tetrakis(2-ethylhexoxy)anthracene
CID 139930225
2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate
CID 88945362
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
tert-butyl 2-[4,8-bis(2-ethylhexoxy)-2-[1-isocyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-cyanoacetate
CID 59171538
2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 58175116
lithium benzoyl-[4-(2-ethylhexoxy)-2-methylphenyl]phosphanide
CID 141016907
2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid
CID 174999561
2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid
CID 67913752
2-ethylhexyl diphenyl phosphate;phosphoric acid
CID 172820434

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzenesulfonyl(carboxy)methylidene]-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-phenylperoxysulfanylacetic acid?
The IUPAC name of 2-[2-[benzenesulfonyl(carboxy)methylidene]-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-phenylperoxysulfanylacetic acid (CID 59449138) is 2-[2-[benzenesulfonyl(carboxy)methylidene]-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-phenylperoxysulfanylacetic acid.
What is the SMILES notation for 2-[2-[benzenesulfonyl(carboxy)methylidene]-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-phenylperoxysulfanylacetic acid?
The canonical SMILES for 2-[2-[benzenesulfonyl(carboxy)methylidene]-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-phenylperoxysulfanylacetic acid is CCCCC(CC)COc1c2c(c(OCC(CC)CCCC)c3c1SC(=C(C(=O)O)S(=O)(=O)c1ccccc1)S3)SC(=C(SOOc1ccccc1)C(=O)O)S2.
What is the InChIKey of 2-[2-[benzenesulfonyl(carboxy)methylidene]-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-phenylperoxysulfanylacetic acid?
The InChIKey is JTQPVCHWIPEOQK-OVTCTGMWSA-N. The full InChI is InChI=1S/C40H46O10S6/c1-5-9-17-25(7-3)23-47-29-31-32(52-39(51-31)35(37(41)42)55-50-49-27-19-13-11-14-20-27)30(48-24-26(8-4)18-10-6-2)34-33(29)53-40(54-34)36(38(43)44)56(45,46)28-21-15-12-16-22-28/h11-16,19-22,25-26H,5-10,17-18,23-24H2,1-4H3,(H,41,42)(H,43,44)/b39-35-,40-36-.
What are the key properties of 2-[2-[benzenesulfonyl(carboxy)methylidene]-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-phenylperoxysulfanylacetic acid?
2-[2-[benzenesulfonyl(carboxy)methylidene]-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-phenylperoxysulfanylacetic acid has a molecular weight of 879.20 g/mol, XLogP of 11.91, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzenesulfonyl(carboxy)methylidene]-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-phenylperoxysulfanylacetic acid is sourced from PubChem (CID 59449138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).