4-chloro-3-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzenesulfonic acid

C14H13ClN3O8PS — CID 135406521

IUPAC4-chloro-3-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzenesulfonic acid
SMILESCc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2Cl)c2c(c1O)COP(=O)(O)OC2
InChIInChI=1S/C14H13ClN3O8PS/c1-7-13(19)9-5-25-27(20,21)26-6-10(9)14(16-7)18-17-12-4-8(28(22,23)24)2-3-11(12)15/h2-4,19H,5-6H2,1H3,(H,20,21)(H,22,23,24)/b18-17+
InChIKeyUYWSCLVIBVQUQC-ISLYRVAYSA-N
MW449.77 g/mol
LogP3.56
Rot. Bonds3

About 4-chloro-3-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzenesulfonic acid

4-chloro-3-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzenesulfonic acid (PubChem CID 135406521) has the molecular formula C14H13ClN3O8PS and a molecular weight of 449.77 g/mol. Its IUPAC name is 4-chloro-3-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-3-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzenesulfonic acid
PubChem CID135406521
Molecular FormulaC14H13ClN3O8PS
Molecular Weight449.77 g/mol
Exact Mass448.98
IUPAC Name4-chloro-3-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzenesulfonic acid
SMILESCc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2Cl)c2c(c1O)COP(=O)(O)OC2
InChIInChI=1S/C14H13ClN3O8PS/c1-7-13(19)9-5-25-27(20,21)26-6-10(9)14(16-7)18-17-12-4-8(28(22,23)24)2-3-11(12)15/h2-4,19H,5-6H2,1H3,(H,20,21)(H,22,23,24)/b18-17+
InChIKeyUYWSCLVIBVQUQC-ISLYRVAYSA-N
XLogP3.56
TPSA167.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.77
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzenesulfonic acid?
The IUPAC name of 4-chloro-3-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzenesulfonic acid (CID 135406521) is 4-chloro-3-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-chloro-3-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-chloro-3-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzenesulfonic acid is Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2Cl)c2c(c1O)COP(=O)(O)OC2.
What is the InChIKey of 4-chloro-3-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzenesulfonic acid?
The InChIKey is UYWSCLVIBVQUQC-ISLYRVAYSA-N. The full InChI is InChI=1S/C14H13ClN3O8PS/c1-7-13(19)9-5-25-27(20,21)26-6-10(9)14(16-7)18-17-12-4-8(28(22,23)24)2-3-11(12)15/h2-4,19H,5-6H2,1H3,(H,20,21)(H,22,23,24)/b18-17+.
What are the key properties of 4-chloro-3-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzenesulfonic acid?
4-chloro-3-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzenesulfonic acid has a molecular weight of 449.77 g/mol, XLogP of 3.56, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 135406521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).