4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-6-methyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid

C27H31Cl2N2O8S2+ — CID 59904335

About 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-6-methyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid

4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-6-methyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid (PubChem CID 59904335) has the molecular formula C27H31Cl2N2O8S2+ and a molecular weight of 646.59 g/mol. Its IUPAC name is 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-6-methyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-6-methyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid
• PubChem CID: 59904335
• Molecular Formula: C27H31Cl2N2O8S2+
• Molecular Weight: 646.59 g/mol
• Exact Mass: 645.09
• IUPAC Name: 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-6-methyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid
• SMILES: CCC(=Cc1oc2cc(C)c(Cl)cc2[n+]1CCCCS(=O)(=O)O)C=C1Oc2ccc(Cl)cc2N1CCCOS(=O)O
• InChI: InChI=1S/C27H30Cl2N2O8S2/c1-3-19(14-26-31(10-6-11-37-40(32)33)22-16-20(28)7-8-24(22)38-26)15-27-30(9-4-5-12-41(34,35)36)23-17-21(29)18(2)13-25(23)39-27/h7-8,13-17H,3-6,9-12H2,1-2H3,(H-,32,33,34,35,36)/p+1
• InChIKey: UELQQGNBFSREFZ-UHFFFAOYSA-O
• XLogP: 6.08
• TPSA: 130.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.59
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-6-methyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-6-methyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid (CID 59904335) is 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-6-methyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-6-methyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-6-methyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid is CCC(=Cc1oc2cc(C)c(Cl)cc2[n+]1CCCCS(=O)(=O)O)C=C1Oc2ccc(Cl)cc2N1CCCOS(=O)O.

What is the InChIKey of 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-6-methyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid?

The InChIKey is UELQQGNBFSREFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30Cl2N2O8S2/c1-3-19(14-26-31(10-6-11-37-40(32)33)22-16-20(28)7-8-24(22)38-26)15-27-30(9-4-5-12-41(34,35)36)23-17-21(29)18(2)13-25(23)39-27/h7-8,13-17H,3-6,9-12H2,1-2H3,(H-,32,33,34,35,36)/p+1.

What are the key properties of 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-6-methyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid?

4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-6-methyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 646.59 g/mol, XLogP of 6.08, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-6-methyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 59904335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).