2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonyl fluoride

C17H12FN3O5S — CID 136661101

IUPAC2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonyl fluoride
SMILESCc1cc(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)F)c2ccccc2c1O
InChIInChI=1S/C17H12FN3O5S/c1-10-8-15(12-4-2-3-5-13(12)17(10)22)20-19-14-7-6-11(21(23)24)9-16(14)27(18,25)26/h2-9,22H,1H3/b20-19+
InChIKeyLADPGLXUANLFMS-FMQUCBEESA-N
MW389.36 g/mol
LogP4.84
Rot. Bonds4

About 2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonyl fluoride

2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonyl fluoride (PubChem CID 136661101) has the molecular formula C17H12FN3O5S and a molecular weight of 389.36 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonyl fluoride.

Molecular Properties

Compound Name2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonyl fluoride
PubChem CID136661101
Molecular FormulaC17H12FN3O5S
Molecular Weight389.36 g/mol
Exact Mass389.05
IUPAC Name2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonyl fluoride
SMILESCc1cc(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)F)c2ccccc2c1O
InChIInChI=1S/C17H12FN3O5S/c1-10-8-15(12-4-2-3-5-13(12)17(10)22)20-19-14-7-6-11(21(23)24)9-16(14)27(18,25)26/h2-9,22H,1H3/b20-19+
InChIKeyLADPGLXUANLFMS-FMQUCBEESA-N
XLogP4.84
TPSA122.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonyl fluoride?
The IUPAC name of 2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonyl fluoride (CID 136661101) is 2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonyl fluoride.
What is the SMILES notation for 2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonyl fluoride?
The canonical SMILES for 2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonyl fluoride is Cc1cc(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)F)c2ccccc2c1O.
What is the InChIKey of 2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonyl fluoride?
The InChIKey is LADPGLXUANLFMS-FMQUCBEESA-N. The full InChI is InChI=1S/C17H12FN3O5S/c1-10-8-15(12-4-2-3-5-13(12)17(10)22)20-19-14-7-6-11(21(23)24)9-16(14)27(18,25)26/h2-9,22H,1H3/b20-19+.
What are the key properties of 2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonyl fluoride?
2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonyl fluoride has a molecular weight of 389.36 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonyl fluoride is sourced from PubChem (CID 136661101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).