4-(3-bromo-1,2-dihydroxypropyl)benzenesulfonyl fluoride

C9H10BrFO4S — CID 171860298

IUPAC4-(3-bromo-1,2-dihydroxypropyl)benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1ccc(C(O)C(O)CBr)cc1
InChIInChI=1S/C9H10BrFO4S/c10-5-8(12)9(13)6-1-3-7(4-2-6)16(11,14)15/h1-4,8-9,12-13H,5H2
InChIKeyQQTYWRDITIYLGJ-UHFFFAOYSA-N
MW313.14 g/mol
LogP1.13
Rot. Bonds4

About 4-(3-bromo-1,2-dihydroxypropyl)benzenesulfonyl fluoride

4-(3-bromo-1,2-dihydroxypropyl)benzenesulfonyl fluoride (PubChem CID 171860298) has the molecular formula C9H10BrFO4S and a molecular weight of 313.14 g/mol. Its IUPAC name is 4-(3-bromo-1,2-dihydroxypropyl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-(3-bromo-1,2-dihydroxypropyl)benzenesulfonyl fluoride
PubChem CID171860298
Molecular FormulaC9H10BrFO4S
Molecular Weight313.14 g/mol
Exact Mass311.95
IUPAC Name4-(3-bromo-1,2-dihydroxypropyl)benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1ccc(C(O)C(O)CBr)cc1
InChIInChI=1S/C9H10BrFO4S/c10-5-8(12)9(13)6-1-3-7(4-2-6)16(11,14)15/h1-4,8-9,12-13H,5H2
InChIKeyQQTYWRDITIYLGJ-UHFFFAOYSA-N
XLogP1.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorosulfonylphenyl)-3,4-dihydroxybutanoic acid
CID 171877991
4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride
CID 171879781
4-(4-acetamido-1,2-dihydroxybutyl)benzenesulfonyl fluoride
CID 171883365
3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol
CID 171861047
4-(3-bromo-1,2-dihydroxypropyl)benzamide
CID 171860109
benzyl N-[3-(4-fluorosulfonylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856238
4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde
CID 171859899
1-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]pyrrole-2,5-dione
CID 171860969
[4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea
CID 171860379
4-(3-bromo-1,2-dihydroxypropyl)-3-fluorobenzenesulfonamide
CID 171860667
2-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]-2-methylpropanoic acid
CID 171860845
3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol
CID 171859509

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-1,2-dihydroxypropyl)benzenesulfonyl fluoride?
The IUPAC name of 4-(3-bromo-1,2-dihydroxypropyl)benzenesulfonyl fluoride (CID 171860298) is 4-(3-bromo-1,2-dihydroxypropyl)benzenesulfonyl fluoride.
What is the SMILES notation for 4-(3-bromo-1,2-dihydroxypropyl)benzenesulfonyl fluoride?
The canonical SMILES for 4-(3-bromo-1,2-dihydroxypropyl)benzenesulfonyl fluoride is O=S(=O)(F)c1ccc(C(O)C(O)CBr)cc1.
What is the InChIKey of 4-(3-bromo-1,2-dihydroxypropyl)benzenesulfonyl fluoride?
The InChIKey is QQTYWRDITIYLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFO4S/c10-5-8(12)9(13)6-1-3-7(4-2-6)16(11,14)15/h1-4,8-9,12-13H,5H2.
What are the key properties of 4-(3-bromo-1,2-dihydroxypropyl)benzenesulfonyl fluoride?
4-(3-bromo-1,2-dihydroxypropyl)benzenesulfonyl fluoride has a molecular weight of 313.14 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-1,2-dihydroxypropyl)benzenesulfonyl fluoride is sourced from PubChem (CID 171860298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).