2,5-dibromo-4-nitrothiophene-3-sulfonyl chloride

C4Br2ClNO4S2 — CID 130318361

IUPAC2,5-dibromo-4-nitrothiophene-3-sulfonyl chloride
SMILESO=[N+]([O-])c1c(Br)sc(Br)c1S(=O)(=O)Cl
InChIInChI=1S/C4Br2ClNO4S2/c5-3-1(8(9)10)2(4(6)13-3)14(7,11)12
InChIKeyRIIXYKLRKQKBKF-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.11
Rot. Bonds2

About 2,5-dibromo-4-nitrothiophene-3-sulfonyl chloride

2,5-dibromo-4-nitrothiophene-3-sulfonyl chloride (PubChem CID 130318361) has the molecular formula C4Br2ClNO4S2 and a molecular weight of 385.44 g/mol. Its IUPAC name is 2,5-dibromo-4-nitrothiophene-3-sulfonyl chloride.

Molecular Properties

Compound Name2,5-dibromo-4-nitrothiophene-3-sulfonyl chloride
PubChem CID130318361
Molecular FormulaC4Br2ClNO4S2
Molecular Weight385.44 g/mol
Exact Mass382.73
IUPAC Name2,5-dibromo-4-nitrothiophene-3-sulfonyl chloride
SMILESO=[N+]([O-])c1c(Br)sc(Br)c1S(=O)(=O)Cl
InChIInChI=1S/C4Br2ClNO4S2/c5-3-1(8(9)10)2(4(6)13-3)14(7,11)12
InChIKeyRIIXYKLRKQKBKF-UHFFFAOYSA-N
XLogP3.11
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromosulfonyl-2,4-dinitrobenzene-1,3-disulfonyl chloride
CID 54335107
3,6-difluoro-2-nitrobenzenesulfonyl chloride
CID 131500772
3-bromo-2-nitrobenzenesulfonyl chloride
CID 99771083
6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride
CID 172969836
2-bromo-6-methyl-4-nitrobenzenesulfonyl chloride
CID 131469701
2-bromo-4-nitropyridine-3-sulfonyl chloride
CID 130935800
2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride
CID 171029859
CID 89322153
CID 89322153
2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride
CID 131623946
1,5-dimethyl-3-nitropyrazole-4-sulfonyl chloride
CID 130171290
2-bromo-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride
CID 171000383
2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride
CID 172969002

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-4-nitrothiophene-3-sulfonyl chloride?
The IUPAC name of 2,5-dibromo-4-nitrothiophene-3-sulfonyl chloride (CID 130318361) is 2,5-dibromo-4-nitrothiophene-3-sulfonyl chloride.
What is the SMILES notation for 2,5-dibromo-4-nitrothiophene-3-sulfonyl chloride?
The canonical SMILES for 2,5-dibromo-4-nitrothiophene-3-sulfonyl chloride is O=[N+]([O-])c1c(Br)sc(Br)c1S(=O)(=O)Cl.
What is the InChIKey of 2,5-dibromo-4-nitrothiophene-3-sulfonyl chloride?
The InChIKey is RIIXYKLRKQKBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4Br2ClNO4S2/c5-3-1(8(9)10)2(4(6)13-3)14(7,11)12.
What are the key properties of 2,5-dibromo-4-nitrothiophene-3-sulfonyl chloride?
2,5-dibromo-4-nitrothiophene-3-sulfonyl chloride has a molecular weight of 385.44 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-4-nitrothiophene-3-sulfonyl chloride is sourced from PubChem (CID 130318361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).