[5-chloro-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;ethene

C24H25ClN2O8S2 — CID 91469511

IUPAC[5-chloro-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;ethene
SMILESC=C.CCC(=Cc1oc2ccc(Cl)cc2[n+]1CS(=O)(=O)[O-])C=C1Oc2ccc(C)cc2N1CS(=O)(=O)O
InChIInChI=1S/C22H21ClN2O8S2.C2H4/c1-3-15(9-21-24(12-34(26,27)28)17-8-14(2)4-6-19(17)32-21)10-22-25(13-35(29,30)31)18-11-16(23)5-7-20(18)33-22;1-2/h4-11H,3,12-13H2,1-2H3,(H-,26,27,28,29,30,31);1-2H2
InChIKeyXVXWZNIZOJADMY-UHFFFAOYSA-N
MW569.06 g/mol
LogP4.37
Rot. Bonds7

About [5-chloro-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;ethene

[5-chloro-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;ethene (PubChem CID 91469511) has the molecular formula C24H25ClN2O8S2 and a molecular weight of 569.06 g/mol. Its IUPAC name is [5-chloro-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;ethene.

Molecular Properties

Compound Name[5-chloro-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;ethene
PubChem CID91469511
Molecular FormulaC24H25ClN2O8S2
Molecular Weight569.06 g/mol
Exact Mass568.07
IUPAC Name[5-chloro-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;ethene
SMILESC=C.CCC(=Cc1oc2ccc(Cl)cc2[n+]1CS(=O)(=O)[O-])C=C1Oc2ccc(C)cc2N1CS(=O)(=O)O
InChIInChI=1S/C22H21ClN2O8S2.C2H4/c1-3-15(9-21-24(12-34(26,27)28)17-8-14(2)4-6-19(17)32-21)10-22-25(13-35(29,30)31)18-11-16(23)5-7-20(18)33-22;1-2/h4-11H,3,12-13H2,1-2H3,(H-,26,27,28,29,30,31);1-2H2
InChIKeyXVXWZNIZOJADMY-UHFFFAOYSA-N
XLogP4.37
TPSA141.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.06
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzoxazole;[(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate
CID 137327595
sodium 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
CID 59109493
disodium;3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 102175789
3-[5-chloro-2-[2-methyl-3-[5-methyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
CID 72509078
CID 59973247
CID 59973247
4-[2-[(E)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate
CID 59943295
[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methanesulfonate
CID 59943181
[(2E)-2-[(2Z)-2-[[5-bromo-1-(sulfonatomethyl)thieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzoxazol-3-yl]methanesulfonate
CID 59893197
3-[(2E)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 90474452
sodium 3-[(2E)-5-chloro-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 90474639
[2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonic acid
CID 72612159
[(2Z)-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid
CID 59971074

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;ethene?
The IUPAC name of [5-chloro-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;ethene (CID 91469511) is [5-chloro-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;ethene.
What is the SMILES notation for [5-chloro-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;ethene?
The canonical SMILES for [5-chloro-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;ethene is C=C.CCC(=Cc1oc2ccc(Cl)cc2[n+]1CS(=O)(=O)[O-])C=C1Oc2ccc(C)cc2N1CS(=O)(=O)O.
What is the InChIKey of [5-chloro-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;ethene?
The InChIKey is XVXWZNIZOJADMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O8S2.C2H4/c1-3-15(9-21-24(12-34(26,27)28)17-8-14(2)4-6-19(17)32-21)10-22-25(13-35(29,30)31)18-11-16(23)5-7-20(18)33-22;1-2/h4-11H,3,12-13H2,1-2H3,(H-,26,27,28,29,30,31);1-2H2.
What are the key properties of [5-chloro-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;ethene?
[5-chloro-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;ethene has a molecular weight of 569.06 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;ethene is sourced from PubChem (CID 91469511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).