2-bromonaphthalene-1-sulfonate

C10H6BrO3S- — CID 4608658

IUPAC2-bromonaphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1c(Br)ccc2ccccc12
InChIInChI=1S/C10H7BrO3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6H,(H,12,13,14)/p-1
InChIKeyDUGQDRDXECYHOT-UHFFFAOYSA-M
MW286.13 g/mol
LogP2.51
Rot. Bonds1

About 2-bromonaphthalene-1-sulfonate

2-bromonaphthalene-1-sulfonate (PubChem CID 4608658) has the molecular formula C10H6BrO3S- and a molecular weight of 286.13 g/mol. Its IUPAC name is 2-bromonaphthalene-1-sulfonate.

Molecular Properties

Compound Name2-bromonaphthalene-1-sulfonate
PubChem CID4608658
Molecular FormulaC10H6BrO3S-
Molecular Weight286.13 g/mol
Exact Mass284.92
IUPAC Name2-bromonaphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1c(Br)ccc2ccccc12
InChIInChI=1S/C10H7BrO3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6H,(H,12,13,14)/p-1
InChIKeyDUGQDRDXECYHOT-UHFFFAOYSA-M
XLogP2.51
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tris(naphthalene-1,2-disulfonate);bis(neodymium(3+))
CID 141227115
potassium 2-aminonaphthalene-1-sulfonate
CID 23709766
sodium 2-ethenylnaphthalene-1-sulfonate
CID 86612695
3-(2-bromonaphthalen-1-yl)sulfonyl-4-hydroxy-1,3-thiazol-2-one
CID 54410580
copper bis(2-butylnaphthalene-1-sulfonate)
CID 22368607
sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
cobalt(2+);bis(2-dodecylnaphthalene-1-sulfonate)
CID 21277425
disodium;3-methyl-2-[(3-methyl-1-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate
CID 175893020
2-(2-aminoethyl)naphthalene-1-sulfonamide
CID 67868912
aluminum tris(2,3-dimethylnaphthalene-1-sulfonate)
CID 102601473
potassium 2-(4-methylpentyl)naphthalene-1-sulfonate
CID 166707046
bis(2-aminonaphthalene-1-sulfonate);cobalt(2+);bis(1,10-phenanthroline)
CID 139070934

Frequently Asked Questions

What is the IUPAC name of 2-bromonaphthalene-1-sulfonate?
The IUPAC name of 2-bromonaphthalene-1-sulfonate (CID 4608658) is 2-bromonaphthalene-1-sulfonate.
What is the SMILES notation for 2-bromonaphthalene-1-sulfonate?
The canonical SMILES for 2-bromonaphthalene-1-sulfonate is O=S(=O)([O-])c1c(Br)ccc2ccccc12.
What is the InChIKey of 2-bromonaphthalene-1-sulfonate?
The InChIKey is DUGQDRDXECYHOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H7BrO3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6H,(H,12,13,14)/p-1.
What are the key properties of 2-bromonaphthalene-1-sulfonate?
2-bromonaphthalene-1-sulfonate has a molecular weight of 286.13 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromonaphthalene-1-sulfonate is sourced from PubChem (CID 4608658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).