butan-2-yl 4-bromobenzenesulfonate

C10H13BrO3S — CID 14740659

IUPACbutan-2-yl 4-bromobenzenesulfonate
SMILESCCC(C)OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H13BrO3S/c1-3-8(2)14-15(12,13)10-6-4-9(11)5-7-10/h4-8H,3H2,1-2H3
InChIKeyYJKQWTXZZXVLEQ-UHFFFAOYSA-N
MW293.18 g/mol
LogP2.95
Rot. Bonds4

About butan-2-yl 4-bromobenzenesulfonate

butan-2-yl 4-bromobenzenesulfonate (PubChem CID 14740659) has the molecular formula C10H13BrO3S and a molecular weight of 293.18 g/mol. Its IUPAC name is butan-2-yl 4-bromobenzenesulfonate.

Molecular Properties

Compound Namebutan-2-yl 4-bromobenzenesulfonate
PubChem CID14740659
Molecular FormulaC10H13BrO3S
Molecular Weight293.18 g/mol
Exact Mass291.98
IUPAC Namebutan-2-yl 4-bromobenzenesulfonate
SMILESCCC(C)OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H13BrO3S/c1-3-8(2)14-15(12,13)10-6-4-9(11)5-7-10/h4-8H,3H2,1-2H3
InChIKeyYJKQWTXZZXVLEQ-UHFFFAOYSA-N
XLogP2.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.18
LogP ≤ 52.95
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 butan-2-yl 4-bromobenzenesulfonate?
The IUPAC name of butan-2-yl 4-bromobenzenesulfonate (CID 14740659) is butan-2-yl 4-bromobenzenesulfonate.
What is the SMILES notation for butan-2-yl 4-bromobenzenesulfonate?
The canonical SMILES for butan-2-yl 4-bromobenzenesulfonate is CCC(C)OS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of butan-2-yl 4-bromobenzenesulfonate?
The InChIKey is YJKQWTXZZXVLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO3S/c1-3-8(2)14-15(12,13)10-6-4-9(11)5-7-10/h4-8H,3H2,1-2H3.
What are the key properties of butan-2-yl 4-bromobenzenesulfonate?
butan-2-yl 4-bromobenzenesulfonate has a molecular weight of 293.18 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-bromobenzenesulfonate is sourced from PubChem (CID 14740659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).