sodium 4-(1-bromoethyl)benzenesulfonate

C8H8BrNaO3S — CID 118340130

IUPACsodium 4-(1-bromoethyl)benzenesulfonate
SMILESCC(Br)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C8H9BrO3S.Na/c1-6(9)7-2-4-8(5-3-7)13(10,11)12;/h2-6H,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyOGDGMIMTTJQPCT-UHFFFAOYSA-M
MW287.11 g/mol
LogP-0.95
Rot. Bonds2

About sodium 4-(1-bromoethyl)benzenesulfonate

sodium 4-(1-bromoethyl)benzenesulfonate (PubChem CID 118340130) has the molecular formula C8H8BrNaO3S and a molecular weight of 287.11 g/mol. Its IUPAC name is sodium 4-(1-bromoethyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(1-bromoethyl)benzenesulfonate
PubChem CID118340130
Molecular FormulaC8H8BrNaO3S
Molecular Weight287.11 g/mol
Exact Mass285.93
IUPAC Namesodium 4-(1-bromoethyl)benzenesulfonate
SMILESCC(Br)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C8H9BrO3S.Na/c1-6(9)7-2-4-8(5-3-7)13(10,11)12;/h2-6H,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyOGDGMIMTTJQPCT-UHFFFAOYSA-M
XLogP-0.95
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4-(1-hydroxyethyl)benzenesulfonate
CID 23692461
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971
sodium 4-heptan-4-ylbenzenesulfonate
CID 164851730
1-(1-bromoethyl)-4-cyclopropylsulfonylbenzene
CID 166150417
disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate
CID 167311689
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
sodium 4-decan-2-ylbenzenesulfonate
CID 23691725
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
sodium 4-(3-methylbutyl)benzenesulfonate
CID 23686331
4-(5,5-dimethylhexan-2-yl)benzenesulfonate
CID 20767325
sodium 4-octadecan-7-ylbenzenesulfonate
CID 101426973
sodium 4-pentadecan-8-ylbenzenesulfonate
CID 100958990

Frequently Asked Questions

What is the IUPAC name of sodium 4-(1-bromoethyl)benzenesulfonate?
The IUPAC name of sodium 4-(1-bromoethyl)benzenesulfonate (CID 118340130) is sodium 4-(1-bromoethyl)benzenesulfonate.
What is the SMILES notation for sodium 4-(1-bromoethyl)benzenesulfonate?
The canonical SMILES for sodium 4-(1-bromoethyl)benzenesulfonate is CC(Br)c1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-(1-bromoethyl)benzenesulfonate?
The InChIKey is OGDGMIMTTJQPCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9BrO3S.Na/c1-6(9)7-2-4-8(5-3-7)13(10,11)12;/h2-6H,1H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 4-(1-bromoethyl)benzenesulfonate?
sodium 4-(1-bromoethyl)benzenesulfonate has a molecular weight of 287.11 g/mol, XLogP of -0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(1-bromoethyl)benzenesulfonate is sourced from PubChem (CID 118340130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).