2-methylpropyl 4-bromobenzenesulfonate

C10H13BrO3S — CID 57423216

IUPAC2-methylpropyl 4-bromobenzenesulfonate
SMILESCC(C)COS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H13BrO3S/c1-8(2)7-14-15(12,13)10-5-3-9(11)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeyVKYNCCDFQUUBOL-UHFFFAOYSA-N
MW293.18 g/mol
LogP2.81
Rot. Bonds4

About 2-methylpropyl 4-bromobenzenesulfonate

2-methylpropyl 4-bromobenzenesulfonate (PubChem CID 57423216) has the molecular formula C10H13BrO3S and a molecular weight of 293.18 g/mol. Its IUPAC name is 2-methylpropyl 4-bromobenzenesulfonate.

Molecular Properties

Compound Name2-methylpropyl 4-bromobenzenesulfonate
PubChem CID57423216
Molecular FormulaC10H13BrO3S
Molecular Weight293.18 g/mol
Exact Mass291.98
IUPAC Name2-methylpropyl 4-bromobenzenesulfonate
SMILESCC(C)COS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H13BrO3S/c1-8(2)7-14-15(12,13)10-5-3-9(11)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeyVKYNCCDFQUUBOL-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
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 4-bromobenzenesulfonate?
The IUPAC name of 2-methylpropyl 4-bromobenzenesulfonate (CID 57423216) is 2-methylpropyl 4-bromobenzenesulfonate.
What is the SMILES notation for 2-methylpropyl 4-bromobenzenesulfonate?
The canonical SMILES for 2-methylpropyl 4-bromobenzenesulfonate is CC(C)COS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-methylpropyl 4-bromobenzenesulfonate?
The InChIKey is VKYNCCDFQUUBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO3S/c1-8(2)7-14-15(12,13)10-5-3-9(11)4-6-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-methylpropyl 4-bromobenzenesulfonate?
2-methylpropyl 4-bromobenzenesulfonate has a molecular weight of 293.18 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-bromobenzenesulfonate is sourced from PubChem (CID 57423216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).