2-[[5-(methylsulfonylcarbamoyl)-2-[2-[[1-[(2-sulfophenyl)methyl]benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid

C39H34N3O11S3+ — CID 59098825

IUPAC2-[[5-(methylsulfonylcarbamoyl)-2-[2-[[1-[(2-sulfophenyl)methyl]benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid
SMILESCCC(=Cc1oc2ccc3ccccc3c2[n+]1Cc1ccccc1S(=O)(=O)O)C=C1Oc2ccc(C(=O)NS(C)(=O)=O)cc2N1Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C39H33N3O11S3/c1-3-25(21-37-42(24-29-12-6-9-15-35(29)56(49,50)51)38-30-13-7-4-10-26(30)16-19-33(38)53-37)20-36-41(23-28-11-5-8-14-34(28)55(46,47)48)31-22-27(17-18-32(31)52-36)39(43)40-54(2,44)45/h4-22H,3,23-24H2,1-2H3,(H2-,40,43,46,47,48,49,50,51)/p+1
InChIKeyHCJRFXXXJLKTGD-UHFFFAOYSA-O
MW816.91 g/mol
LogP5.84
Rot. Bonds11

About 2-[[5-(methylsulfonylcarbamoyl)-2-[2-[[1-[(2-sulfophenyl)methyl]benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid

2-[[5-(methylsulfonylcarbamoyl)-2-[2-[[1-[(2-sulfophenyl)methyl]benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid (PubChem CID 59098825) has the molecular formula C39H34N3O11S3+ and a molecular weight of 816.91 g/mol. Its IUPAC name is 2-[[5-(methylsulfonylcarbamoyl)-2-[2-[[1-[(2-sulfophenyl)methyl]benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[5-(methylsulfonylcarbamoyl)-2-[2-[[1-[(2-sulfophenyl)methyl]benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid
PubChem CID59098825
Molecular FormulaC39H34N3O11S3+
Molecular Weight816.91 g/mol
Exact Mass816.13
IUPAC Name2-[[5-(methylsulfonylcarbamoyl)-2-[2-[[1-[(2-sulfophenyl)methyl]benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid
SMILESCCC(=Cc1oc2ccc3ccccc3c2[n+]1Cc1ccccc1S(=O)(=O)O)C=C1Oc2ccc(C(=O)NS(C)(=O)=O)cc2N1Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C39H33N3O11S3/c1-3-25(21-37-42(24-29-12-6-9-15-35(29)56(49,50)51)38-30-13-7-4-10-26(30)16-19-33(38)53-37)20-36-41(23-28-11-5-8-14-34(28)55(46,47)48)31-22-27(17-18-32(31)52-36)39(43)40-54(2,44)45/h4-22H,3,23-24H2,1-2H3,(H2-,40,43,46,47,48,49,50,51)/p+1
InChIKeyHCJRFXXXJLKTGD-UHFFFAOYSA-O
XLogP5.84
TPSA201.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.91
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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

2-[[2-[2-[[3-[(2-sulfophenyl)methyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[g][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid
CID 59098833
2-[[5-chloro-2-[2-[[5-phenyl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid
CID 59045383
3-[(2Z)-2-[(2E)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonic acid
CID 20600362
[(2Z)-2-[(2E)-2-[[1-(sulfomethyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]methanesulfonic acid
CID 20697759
[2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate
CID 59937945
4-[2-[(E)-2-[(Z)-[3-(3-sulfobutyl)benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonate
CID 20731321
sodium 4-[2-[2-[[3-(4-sulfobutyl)benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonate
CID 59100656
3-[(2Z)-2-[(2E)-2-[[3-(3-methylsulfonylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 20734705
1-acetyl-2-[[(2Z)-3-ethyl-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-5-yl]amino]cyclopropane-1-carboxylate
CID 20618948
3-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1,3]benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
CID 14344129
2-[[2-[2-[[3-[[2-(trioxidanylsulfanyl)phenyl]methyl]benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-2H-benzo[f][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid
CID 58803813
4-[(2Z)-2-[(E)-2-methyl-3-[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzo[f][1,3]benzoxazol-3-yl]butane-2-sulfonic acid
CID 22974755

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(methylsulfonylcarbamoyl)-2-[2-[[1-[(2-sulfophenyl)methyl]benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid?
The IUPAC name of 2-[[5-(methylsulfonylcarbamoyl)-2-[2-[[1-[(2-sulfophenyl)methyl]benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid (CID 59098825) is 2-[[5-(methylsulfonylcarbamoyl)-2-[2-[[1-[(2-sulfophenyl)methyl]benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[5-(methylsulfonylcarbamoyl)-2-[2-[[1-[(2-sulfophenyl)methyl]benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[[5-(methylsulfonylcarbamoyl)-2-[2-[[1-[(2-sulfophenyl)methyl]benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid is CCC(=Cc1oc2ccc3ccccc3c2[n+]1Cc1ccccc1S(=O)(=O)O)C=C1Oc2ccc(C(=O)NS(C)(=O)=O)cc2N1Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[[5-(methylsulfonylcarbamoyl)-2-[2-[[1-[(2-sulfophenyl)methyl]benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid?
The InChIKey is HCJRFXXXJLKTGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H33N3O11S3/c1-3-25(21-37-42(24-29-12-6-9-15-35(29)56(49,50)51)38-30-13-7-4-10-26(30)16-19-33(38)53-37)20-36-41(23-28-11-5-8-14-34(28)55(46,47)48)31-22-27(17-18-32(31)52-36)39(43)40-54(2,44)45/h4-22H,3,23-24H2,1-2H3,(H2-,40,43,46,47,48,49,50,51)/p+1.
What are the key properties of 2-[[5-(methylsulfonylcarbamoyl)-2-[2-[[1-[(2-sulfophenyl)methyl]benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid?
2-[[5-(methylsulfonylcarbamoyl)-2-[2-[[1-[(2-sulfophenyl)methyl]benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid has a molecular weight of 816.91 g/mol, XLogP of 5.84, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(methylsulfonylcarbamoyl)-2-[2-[[1-[(2-sulfophenyl)methyl]benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 59098825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).