3,5-dibromo-4-nitrosobenzenesulfonate

C6H2Br2NO4S- — CID 3272370

IUPAC3,5-dibromo-4-nitrosobenzenesulfonate
SMILESO=Nc1c(Br)cc(S(=O)(=O)[O-])cc1Br
InChIInChI=1S/C6H3Br2NO4S/c7-4-1-3(14(11,12)13)2-5(8)6(4)9-10/h1-2H,(H,11,12,13)/p-1
InChIKeyNTFXNXQDQBCQSU-UHFFFAOYSA-M
MW343.96 g/mol
LogP2.51
Rot. Bonds2

About 3,5-dibromo-4-nitrosobenzenesulfonate

3,5-dibromo-4-nitrosobenzenesulfonate (PubChem CID 3272370) has the molecular formula C6H2Br2NO4S- and a molecular weight of 343.96 g/mol. Its IUPAC name is 3,5-dibromo-4-nitrosobenzenesulfonate.

Molecular Properties

Compound Name3,5-dibromo-4-nitrosobenzenesulfonate
PubChem CID3272370
Molecular FormulaC6H2Br2NO4S-
Molecular Weight343.96 g/mol
Exact Mass341.81
IUPAC Name3,5-dibromo-4-nitrosobenzenesulfonate
SMILESO=Nc1c(Br)cc(S(=O)(=O)[O-])cc1Br
InChIInChI=1S/C6H3Br2NO4S/c7-4-1-3(14(11,12)13)2-5(8)6(4)9-10/h1-2H,(H,11,12,13)/p-1
InChIKeyNTFXNXQDQBCQSU-UHFFFAOYSA-M
XLogP2.51
TPSA86.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.96
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-nitrosobenzenesulfonate?
The IUPAC name of 3,5-dibromo-4-nitrosobenzenesulfonate (CID 3272370) is 3,5-dibromo-4-nitrosobenzenesulfonate.
What is the SMILES notation for 3,5-dibromo-4-nitrosobenzenesulfonate?
The canonical SMILES for 3,5-dibromo-4-nitrosobenzenesulfonate is O=Nc1c(Br)cc(S(=O)(=O)[O-])cc1Br.
What is the InChIKey of 3,5-dibromo-4-nitrosobenzenesulfonate?
The InChIKey is NTFXNXQDQBCQSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H3Br2NO4S/c7-4-1-3(14(11,12)13)2-5(8)6(4)9-10/h1-2H,(H,11,12,13)/p-1.
What are the key properties of 3,5-dibromo-4-nitrosobenzenesulfonate?
3,5-dibromo-4-nitrosobenzenesulfonate has a molecular weight of 343.96 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-nitrosobenzenesulfonate is sourced from PubChem (CID 3272370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).