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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Related Compounds

potassium 3,4-dibromobenzenesulfonate
CID 139842221
barium(2+);bis(3,4-dibromobenzenesulfonate)
CID 139842157
calcium bis(3,4-dibromobenzenesulfonate)
CID 139842309
CID 102027878
CID 102027878
barium(2+);bis(4-bromobenzenesulfonate)
CID 139842323
lithium 3-bromobenzenesulfonate
CID 139842272
3,4-dibromo-2-nitrosobenzenesulfonic acid
CID 54407132
2-azido-1,3-dibromo-5-methylsulfonylbenzene
CID 150972756
sodium 3,4,5-trimethylbenzenesulfonate
CID 20769674
trilithium;2-aminobenzene-1,3,5-trisulfonate
CID 101305556
5-(methylamino)benzene-1,3-disulfonate
CID 147455623
disodium;4-[3-[2,6-di(propan-2-yl)-4-sulfonatophenyl]iminobutan-2-ylideneamino]-3,5-di(propan-2-yl)benzenesulfonate
CID 102520147

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).