hexyl 4-bromobenzenesulfonate

C12H17BrO3S — CID 121007166

IUPAChexyl 4-bromobenzenesulfonate
SMILESCCCCCCOS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H17BrO3S/c1-2-3-4-5-10-16-17(14,15)12-8-6-11(13)7-9-12/h6-9H,2-5,10H2,1H3
InChIKeyIUHABCCUVWNUBY-UHFFFAOYSA-N
MW321.24 g/mol
LogP3.73
Rot. Bonds7

About hexyl 4-bromobenzenesulfonate

hexyl 4-bromobenzenesulfonate (PubChem CID 121007166) has the molecular formula C12H17BrO3S and a molecular weight of 321.24 g/mol. Its IUPAC name is hexyl 4-bromobenzenesulfonate.

Molecular Properties

Compound Namehexyl 4-bromobenzenesulfonate
PubChem CID121007166
Molecular FormulaC12H17BrO3S
Molecular Weight321.24 g/mol
Exact Mass320.01
IUPAC Namehexyl 4-bromobenzenesulfonate
SMILESCCCCCCOS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H17BrO3S/c1-2-3-4-5-10-16-17(14,15)12-8-6-11(13)7-9-12/h6-9H,2-5,10H2,1H3
InChIKeyIUHABCCUVWNUBY-UHFFFAOYSA-N
XLogP3.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
hexadecyl 4-tert-butylbenzenesulfonate
CID 151287191
3-ethoxypropyl 4-bromobenzenesulfonate
CID 22707946
azane;tetradecyl benzenesulfonate
CID 87099151
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
azane;dodecyl benzenesulfonate
CID 172704339
alumane;dodecyl benzenesulfonate
CID 173065737

Frequently Asked Questions

What is the IUPAC name of hexyl 4-bromobenzenesulfonate?
The IUPAC name of hexyl 4-bromobenzenesulfonate (CID 121007166) is hexyl 4-bromobenzenesulfonate.
What is the SMILES notation for hexyl 4-bromobenzenesulfonate?
The canonical SMILES for hexyl 4-bromobenzenesulfonate is CCCCCCOS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of hexyl 4-bromobenzenesulfonate?
The InChIKey is IUHABCCUVWNUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO3S/c1-2-3-4-5-10-16-17(14,15)12-8-6-11(13)7-9-12/h6-9H,2-5,10H2,1H3.
What are the key properties of hexyl 4-bromobenzenesulfonate?
hexyl 4-bromobenzenesulfonate has a molecular weight of 321.24 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-bromobenzenesulfonate is sourced from PubChem (CID 121007166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).