(3-aminonaphthalen-2-yl) 5-bromo-2-methoxybenzenesulfonate

C17H14BrNO4S — CID 20604808

IUPAC(3-aminonaphthalen-2-yl) 5-bromo-2-methoxybenzenesulfonate
SMILESCOc1ccc(Br)cc1S(=O)(=O)Oc1cc2ccccc2cc1N
InChIInChI=1S/C17H14BrNO4S/c1-22-15-7-6-13(18)10-17(15)24(20,21)23-16-9-12-5-3-2-4-11(12)8-14(16)19/h2-10H,19H2,1H3
InChIKeyRYVHRQKBKJLQCZ-UHFFFAOYSA-N
MW408.27 g/mol
LogP3.96
Rot. Bonds4

About (3-aminonaphthalen-2-yl) 5-bromo-2-methoxybenzenesulfonate

(3-aminonaphthalen-2-yl) 5-bromo-2-methoxybenzenesulfonate (PubChem CID 20604808) has the molecular formula C17H14BrNO4S and a molecular weight of 408.27 g/mol. Its IUPAC name is (3-aminonaphthalen-2-yl) 5-bromo-2-methoxybenzenesulfonate.

Molecular Properties

Compound Name(3-aminonaphthalen-2-yl) 5-bromo-2-methoxybenzenesulfonate
PubChem CID20604808
Molecular FormulaC17H14BrNO4S
Molecular Weight408.27 g/mol
Exact Mass406.98
IUPAC Name(3-aminonaphthalen-2-yl) 5-bromo-2-methoxybenzenesulfonate
SMILESCOc1ccc(Br)cc1S(=O)(=O)Oc1cc2ccccc2cc1N
InChIInChI=1S/C17H14BrNO4S/c1-22-15-7-6-13(18)10-17(15)24(20,21)23-16-9-12-5-3-2-4-11(12)8-14(16)19/h2-10H,19H2,1H3
InChIKeyRYVHRQKBKJLQCZ-UHFFFAOYSA-N
XLogP3.96
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-aminonaphthalen-2-yl) 5-bromo-2-methoxybenzenesulfonate?
The IUPAC name of (3-aminonaphthalen-2-yl) 5-bromo-2-methoxybenzenesulfonate (CID 20604808) is (3-aminonaphthalen-2-yl) 5-bromo-2-methoxybenzenesulfonate.
What is the SMILES notation for (3-aminonaphthalen-2-yl) 5-bromo-2-methoxybenzenesulfonate?
The canonical SMILES for (3-aminonaphthalen-2-yl) 5-bromo-2-methoxybenzenesulfonate is COc1ccc(Br)cc1S(=O)(=O)Oc1cc2ccccc2cc1N.
What is the InChIKey of (3-aminonaphthalen-2-yl) 5-bromo-2-methoxybenzenesulfonate?
The InChIKey is RYVHRQKBKJLQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4S/c1-22-15-7-6-13(18)10-17(15)24(20,21)23-16-9-12-5-3-2-4-11(12)8-14(16)19/h2-10H,19H2,1H3.
What are the key properties of (3-aminonaphthalen-2-yl) 5-bromo-2-methoxybenzenesulfonate?
(3-aminonaphthalen-2-yl) 5-bromo-2-methoxybenzenesulfonate has a molecular weight of 408.27 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminonaphthalen-2-yl) 5-bromo-2-methoxybenzenesulfonate is sourced from PubChem (CID 20604808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).