3-bromobutyl 4-methylbenzenesulfinate

C11H15BrO2S — CID 11044496

IUPAC3-bromobutyl 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OCCC(C)Br)cc1
InChIInChI=1S/C11H15BrO2S/c1-9-3-5-11(6-4-9)15(13)14-8-7-10(2)12/h3-6,10H,7-8H2,1-2H3
InChIKeyOIEASNWIIWWHBP-UHFFFAOYSA-N
MW291.21 g/mol
LogP3.21
Rot. Bonds5

About 3-bromobutyl 4-methylbenzenesulfinate

3-bromobutyl 4-methylbenzenesulfinate (PubChem CID 11044496) has the molecular formula C11H15BrO2S and a molecular weight of 291.21 g/mol. Its IUPAC name is 3-bromobutyl 4-methylbenzenesulfinate.

Molecular Properties

Compound Name3-bromobutyl 4-methylbenzenesulfinate
PubChem CID11044496
Molecular FormulaC11H15BrO2S
Molecular Weight291.21 g/mol
Exact Mass290.00
IUPAC Name3-bromobutyl 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OCCC(C)Br)cc1
InChIInChI=1S/C11H15BrO2S/c1-9-3-5-11(6-4-9)15(13)14-8-7-10(2)12/h3-6,10H,7-8H2,1-2H3
InChIKeyOIEASNWIIWWHBP-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromobutyl 4-methylbenzenesulfinate?
The IUPAC name of 3-bromobutyl 4-methylbenzenesulfinate (CID 11044496) is 3-bromobutyl 4-methylbenzenesulfinate.
What is the SMILES notation for 3-bromobutyl 4-methylbenzenesulfinate?
The canonical SMILES for 3-bromobutyl 4-methylbenzenesulfinate is Cc1ccc(S(=O)OCCC(C)Br)cc1.
What is the InChIKey of 3-bromobutyl 4-methylbenzenesulfinate?
The InChIKey is OIEASNWIIWWHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2S/c1-9-3-5-11(6-4-9)15(13)14-8-7-10(2)12/h3-6,10H,7-8H2,1-2H3.
What are the key properties of 3-bromobutyl 4-methylbenzenesulfinate?
3-bromobutyl 4-methylbenzenesulfinate has a molecular weight of 291.21 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobutyl 4-methylbenzenesulfinate is sourced from PubChem (CID 11044496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).