5-bromo-2-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride

C12H15BrClFO4S — CID 106451084

IUPAC5-bromo-2-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride
SMILESCC(C)COCCOc1cc(F)c(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C12H15BrClFO4S/c1-8(2)7-18-3-4-19-11-6-10(15)12(5-9(11)13)20(14,16)17/h5-6,8H,3-4,7H2,1-2H3
InChIKeyBBWURXUXUSPSEW-UHFFFAOYSA-N
MW389.67 g/mol
LogP3.57
Rot. Bonds7

About 5-bromo-2-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride

5-bromo-2-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride (PubChem CID 106451084) has the molecular formula C12H15BrClFO4S and a molecular weight of 389.67 g/mol. Its IUPAC name is 5-bromo-2-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride
PubChem CID106451084
Molecular FormulaC12H15BrClFO4S
Molecular Weight389.67 g/mol
Exact Mass387.95
IUPAC Name5-bromo-2-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride
SMILESCC(C)COCCOc1cc(F)c(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C12H15BrClFO4S/c1-8(2)7-18-3-4-19-11-6-10(15)12(5-9(11)13)20(14,16)17/h5-6,8H,3-4,7H2,1-2H3
InChIKeyBBWURXUXUSPSEW-UHFFFAOYSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.67
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-but-3-enoxy-2-fluorobenzenesulfonyl chloride
CID 82922059
2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride
CID 106451024
5-bromo-2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride
CID 114527415
5-bromo-2-fluoro-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride
CID 82921328
5-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride
CID 82912586
5-bromo-2-fluoro-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonyl chloride
CID 82921983
4-(2-ethoxyethoxy)-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457148
4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 114103852
5-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-2-fluorobenzenesulfonyl chloride
CID 82912610
3,5-difluoro-2-(2-methylpropoxy)benzenesulfonyl chloride
CID 82915058
2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate
CID 65397926
5-bromo-4-[2-(diethylamino)ethoxy]-2-fluorobenzenesulfonamide
CID 82919302

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride (CID 106451084) is 5-bromo-2-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride is CC(C)COCCOc1cc(F)c(S(=O)(=O)Cl)cc1Br.
What is the InChIKey of 5-bromo-2-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride?
The InChIKey is BBWURXUXUSPSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClFO4S/c1-8(2)7-18-3-4-19-11-6-10(15)12(5-9(11)13)20(14,16)17/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 5-bromo-2-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride?
5-bromo-2-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride has a molecular weight of 389.67 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 106451084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).