2,5-dibromo-3-chloro-4-methylbenzenesulfonic acid

C7H5Br2ClO3S — CID 54119440

IUPAC2,5-dibromo-3-chloro-4-methylbenzenesulfonic acid
SMILESCc1c(Br)cc(S(=O)(=O)O)c(Br)c1Cl
InChIInChI=1S/C7H5Br2ClO3S/c1-3-4(8)2-5(14(11,12)13)6(9)7(3)10/h2H,1H3,(H,11,12,13)
InChIKeyNMPLXGHTUXMCSL-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.42
Rot. Bonds1

About 2,5-dibromo-3-chloro-4-methylbenzenesulfonic acid

2,5-dibromo-3-chloro-4-methylbenzenesulfonic acid (PubChem CID 54119440) has the molecular formula C7H5Br2ClO3S and a molecular weight of 364.44 g/mol. Its IUPAC name is 2,5-dibromo-3-chloro-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2,5-dibromo-3-chloro-4-methylbenzenesulfonic acid
PubChem CID54119440
Molecular FormulaC7H5Br2ClO3S
Molecular Weight364.44 g/mol
Exact Mass361.80
IUPAC Name2,5-dibromo-3-chloro-4-methylbenzenesulfonic acid
SMILESCc1c(Br)cc(S(=O)(=O)O)c(Br)c1Cl
InChIInChI=1S/C7H5Br2ClO3S/c1-3-4(8)2-5(14(11,12)13)6(9)7(3)10/h2H,1H3,(H,11,12,13)
InChIKeyNMPLXGHTUXMCSL-UHFFFAOYSA-N
XLogP3.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-chloro-4-methylbenzenesulfonic acid?
The IUPAC name of 2,5-dibromo-3-chloro-4-methylbenzenesulfonic acid (CID 54119440) is 2,5-dibromo-3-chloro-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2,5-dibromo-3-chloro-4-methylbenzenesulfonic acid?
The canonical SMILES for 2,5-dibromo-3-chloro-4-methylbenzenesulfonic acid is Cc1c(Br)cc(S(=O)(=O)O)c(Br)c1Cl.
What is the InChIKey of 2,5-dibromo-3-chloro-4-methylbenzenesulfonic acid?
The InChIKey is NMPLXGHTUXMCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2ClO3S/c1-3-4(8)2-5(14(11,12)13)6(9)7(3)10/h2H,1H3,(H,11,12,13).
What are the key properties of 2,5-dibromo-3-chloro-4-methylbenzenesulfonic acid?
2,5-dibromo-3-chloro-4-methylbenzenesulfonic acid has a molecular weight of 364.44 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-chloro-4-methylbenzenesulfonic acid is sourced from PubChem (CID 54119440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).