2-methylpropyl 2,5-dibromobenzenesulfonate

C10H12Br2O3S — CID 87077272

IUPAC2-methylpropyl 2,5-dibromobenzenesulfonate
SMILESCC(C)COS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C10H12Br2O3S/c1-7(2)6-15-16(13,14)10-5-8(11)3-4-9(10)12/h3-5,7H,6H2,1-2H3
InChIKeyANJCZPNRSXFUDS-UHFFFAOYSA-N
MW372.08 g/mol
LogP3.57
Rot. Bonds4

About 2-methylpropyl 2,5-dibromobenzenesulfonate

2-methylpropyl 2,5-dibromobenzenesulfonate (PubChem CID 87077272) has the molecular formula C10H12Br2O3S and a molecular weight of 372.08 g/mol. Its IUPAC name is 2-methylpropyl 2,5-dibromobenzenesulfonate.

Molecular Properties

Compound Name2-methylpropyl 2,5-dibromobenzenesulfonate
PubChem CID87077272
Molecular FormulaC10H12Br2O3S
Molecular Weight372.08 g/mol
Exact Mass369.89
IUPAC Name2-methylpropyl 2,5-dibromobenzenesulfonate
SMILESCC(C)COS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C10H12Br2O3S/c1-7(2)6-15-16(13,14)10-5-8(11)3-4-9(10)12/h3-5,7H,6H2,1-2H3
InChIKeyANJCZPNRSXFUDS-UHFFFAOYSA-N
XLogP3.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.08
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2,5-dibromobenzenesulfonate?
The IUPAC name of 2-methylpropyl 2,5-dibromobenzenesulfonate (CID 87077272) is 2-methylpropyl 2,5-dibromobenzenesulfonate.
What is the SMILES notation for 2-methylpropyl 2,5-dibromobenzenesulfonate?
The canonical SMILES for 2-methylpropyl 2,5-dibromobenzenesulfonate is CC(C)COS(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2-methylpropyl 2,5-dibromobenzenesulfonate?
The InChIKey is ANJCZPNRSXFUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2O3S/c1-7(2)6-15-16(13,14)10-5-8(11)3-4-9(10)12/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-methylpropyl 2,5-dibromobenzenesulfonate?
2-methylpropyl 2,5-dibromobenzenesulfonate has a molecular weight of 372.08 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2,5-dibromobenzenesulfonate is sourced from PubChem (CID 87077272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).