5-[(4-chloro-3-sulfonatophenyl)diazenyl]-2-oxidobenzoate;chromium(3+);trihydrate

C13H12ClCrN2O9S — CID 165343853

IUPAC5-[(4-chloro-3-sulfonatophenyl)diazenyl]-2-oxidobenzoate;chromium(3+);trihydrate
SMILESO.O.O.O=C([O-])c1cc(/N=N/c2ccc(Cl)c(S(=O)(=O)[O-])c2)ccc1[O-].[Cr+3]
InChIInChI=1S/C13H9ClN2O6S.Cr.3H2O/c14-10-3-1-8(6-12(10)23(20,21)22)16-15-7-2-4-11(17)9(5-7)13(18)19;;;;/h1-6,17H,(H,18,19)(H,20,21,22);;3*1H2/q;+3;;;/p-3/b16-15+;;;;
InChIKeyRSEZIMNMZPNWLV-JEEAYVPESA-K
MW459.76 g/mol
LogP-1.38
Rot. Bonds4

About 5-[(4-chloro-3-sulfonatophenyl)diazenyl]-2-oxidobenzoate;chromium(3+);trihydrate

5-[(4-chloro-3-sulfonatophenyl)diazenyl]-2-oxidobenzoate;chromium(3+);trihydrate (PubChem CID 165343853) has the molecular formula C13H12ClCrN2O9S and a molecular weight of 459.76 g/mol. Its IUPAC name is 5-[(4-chloro-3-sulfonatophenyl)diazenyl]-2-oxidobenzoate;chromium(3+);trihydrate.

Molecular Properties

Compound Name5-[(4-chloro-3-sulfonatophenyl)diazenyl]-2-oxidobenzoate;chromium(3+);trihydrate
PubChem CID165343853
Molecular FormulaC13H12ClCrN2O9S
Molecular Weight459.76 g/mol
Exact Mass458.94
IUPAC Name5-[(4-chloro-3-sulfonatophenyl)diazenyl]-2-oxidobenzoate;chromium(3+);trihydrate
SMILESO.O.O.O=C([O-])c1cc(/N=N/c2ccc(Cl)c(S(=O)(=O)[O-])c2)ccc1[O-].[Cr+3]
InChIInChI=1S/C13H9ClN2O6S.Cr.3H2O/c14-10-3-1-8(6-12(10)23(20,21)22)16-15-7-2-4-11(17)9(5-7)13(18)19;;;;/h1-6,17H,(H,18,19)(H,20,21,22);;3*1H2/q;+3;;;/p-3/b16-15+;;;;
InChIKeyRSEZIMNMZPNWLV-JEEAYVPESA-K
XLogP-1.38
TPSA239.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.76
LogP ≤ 5-1.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-sulfonatophenyl)diazenyl]-2-oxidobenzoate;chromium(3+);trihydrate?
The IUPAC name of 5-[(4-chloro-3-sulfonatophenyl)diazenyl]-2-oxidobenzoate;chromium(3+);trihydrate (CID 165343853) is 5-[(4-chloro-3-sulfonatophenyl)diazenyl]-2-oxidobenzoate;chromium(3+);trihydrate.
What is the SMILES notation for 5-[(4-chloro-3-sulfonatophenyl)diazenyl]-2-oxidobenzoate;chromium(3+);trihydrate?
The canonical SMILES for 5-[(4-chloro-3-sulfonatophenyl)diazenyl]-2-oxidobenzoate;chromium(3+);trihydrate is O.O.O.O=C([O-])c1cc(/N=N/c2ccc(Cl)c(S(=O)(=O)[O-])c2)ccc1[O-].[Cr+3].
What is the InChIKey of 5-[(4-chloro-3-sulfonatophenyl)diazenyl]-2-oxidobenzoate;chromium(3+);trihydrate?
The InChIKey is RSEZIMNMZPNWLV-JEEAYVPESA-K. The full InChI is InChI=1S/C13H9ClN2O6S.Cr.3H2O/c14-10-3-1-8(6-12(10)23(20,21)22)16-15-7-2-4-11(17)9(5-7)13(18)19;;;;/h1-6,17H,(H,18,19)(H,20,21,22);;3*1H2/q;+3;;;/p-3/b16-15+;;;;.
What are the key properties of 5-[(4-chloro-3-sulfonatophenyl)diazenyl]-2-oxidobenzoate;chromium(3+);trihydrate?
5-[(4-chloro-3-sulfonatophenyl)diazenyl]-2-oxidobenzoate;chromium(3+);trihydrate has a molecular weight of 459.76 g/mol, XLogP of -1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-sulfonatophenyl)diazenyl]-2-oxidobenzoate;chromium(3+);trihydrate is sourced from PubChem (CID 165343853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).