propyl 4-(2-bromoethyl)benzenesulfonate

C11H15BrO3S — CID 121223069

IUPACpropyl 4-(2-bromoethyl)benzenesulfonate
SMILESCCCOS(=O)(=O)c1ccc(CCBr)cc1
InChIInChI=1S/C11H15BrO3S/c1-2-9-15-16(13,14)11-5-3-10(4-6-11)7-8-12/h3-6H,2,7-9H2,1H3
InChIKeyXGDDUAQHRWIUSR-UHFFFAOYSA-N
MW307.21 g/mol
LogP2.74
Rot. Bonds6

About propyl 4-(2-bromoethyl)benzenesulfonate

propyl 4-(2-bromoethyl)benzenesulfonate (PubChem CID 121223069) has the molecular formula C11H15BrO3S and a molecular weight of 307.21 g/mol. Its IUPAC name is propyl 4-(2-bromoethyl)benzenesulfonate.

Molecular Properties

Compound Namepropyl 4-(2-bromoethyl)benzenesulfonate
PubChem CID121223069
Molecular FormulaC11H15BrO3S
Molecular Weight307.21 g/mol
Exact Mass305.99
IUPAC Namepropyl 4-(2-bromoethyl)benzenesulfonate
SMILESCCCOS(=O)(=O)c1ccc(CCBr)cc1
InChIInChI=1S/C11H15BrO3S/c1-2-9-15-16(13,14)11-5-3-10(4-6-11)7-8-12/h3-6H,2,7-9H2,1H3
InChIKeyXGDDUAQHRWIUSR-UHFFFAOYSA-N
XLogP2.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-hexadecylbenzenesulfonate
CID 57158675
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
CID 161058369
propyl 3-propylbenzenesulfonate
CID 139720072
2-bromoethyl 4-chlorobenzenesulfonate
CID 23272216
2-[2-[2-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 118226132
2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 11460554
2-bromoethyl benzenesulfonate
CID 3253796
CID 172684660
CID 172684660
3-methoxypropyl 4-ethylbenzenesulfonate
CID 139894241
hexyl 4-bromobenzenesulfonate
CID 121007166
(4-butoxysulfonylphenyl)methanesulfinic acid
CID 174879625

Frequently Asked Questions

What is the IUPAC name of propyl 4-(2-bromoethyl)benzenesulfonate?
The IUPAC name of propyl 4-(2-bromoethyl)benzenesulfonate (CID 121223069) is propyl 4-(2-bromoethyl)benzenesulfonate.
What is the SMILES notation for propyl 4-(2-bromoethyl)benzenesulfonate?
The canonical SMILES for propyl 4-(2-bromoethyl)benzenesulfonate is CCCOS(=O)(=O)c1ccc(CCBr)cc1.
What is the InChIKey of propyl 4-(2-bromoethyl)benzenesulfonate?
The InChIKey is XGDDUAQHRWIUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO3S/c1-2-9-15-16(13,14)11-5-3-10(4-6-11)7-8-12/h3-6H,2,7-9H2,1H3.
What are the key properties of propyl 4-(2-bromoethyl)benzenesulfonate?
propyl 4-(2-bromoethyl)benzenesulfonate has a molecular weight of 307.21 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(2-bromoethyl)benzenesulfonate is sourced from PubChem (CID 121223069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).