(3-bromo-2,2,3,3-tetrafluoropropyl) benzenesulfonate

C9H7BrF4O3S — CID 155012618

IUPAC(3-bromo-2,2,3,3-tetrafluoropropyl) benzenesulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)(F)Br)c1ccccc1
InChIInChI=1S/C9H7BrF4O3S/c10-9(13,14)8(11,12)6-17-18(15,16)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyNJHCDDWQALAGDM-UHFFFAOYSA-N
MW351.12 g/mol
LogP3.01
Rot. Bonds5

About (3-bromo-2,2,3,3-tetrafluoropropyl) benzenesulfonate

(3-bromo-2,2,3,3-tetrafluoropropyl) benzenesulfonate (PubChem CID 155012618) has the molecular formula C9H7BrF4O3S and a molecular weight of 351.12 g/mol. Its IUPAC name is (3-bromo-2,2,3,3-tetrafluoropropyl) benzenesulfonate.

Molecular Properties

Compound Name(3-bromo-2,2,3,3-tetrafluoropropyl) benzenesulfonate
PubChem CID155012618
Molecular FormulaC9H7BrF4O3S
Molecular Weight351.12 g/mol
Exact Mass349.92
IUPAC Name(3-bromo-2,2,3,3-tetrafluoropropyl) benzenesulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)(F)Br)c1ccccc1
InChIInChI=1S/C9H7BrF4O3S/c10-9(13,14)8(11,12)6-17-18(15,16)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyNJHCDDWQALAGDM-UHFFFAOYSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.12
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromoethyl benzenesulfonate
CID 3253796
CID 172684660
CID 172684660
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
Hydroxymethyl benzenesulfonate--aluminium (1/1)
CID 57354388
[(2R)-3-hydroxy-2-methyl-2-phenylpropyl] benzenesulfonate
CID 166174406
[4-(benzenesulfonyl)-2,2-bis(benzenesulfonyloxymethyl)pent-4-enyl] benzenesulfonate
CID 89088812
(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl benzenesulfonate
CID 57352625
CID 57352622
CID 57352622
trifluoromethoxy benzenesulfonate
CID 140517692
fluoro benzenesulfonate
CID 145272167
[1,3-bis(benzenesulfonyloxy)-2-[methoxyimino(oxido)azaniumyl]propan-2-yl]-methoxyimino-oxidoazanium
CID 73325679
2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate
CID 134017335

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,2,3,3-tetrafluoropropyl) benzenesulfonate?
The IUPAC name of (3-bromo-2,2,3,3-tetrafluoropropyl) benzenesulfonate (CID 155012618) is (3-bromo-2,2,3,3-tetrafluoropropyl) benzenesulfonate.
What is the SMILES notation for (3-bromo-2,2,3,3-tetrafluoropropyl) benzenesulfonate?
The canonical SMILES for (3-bromo-2,2,3,3-tetrafluoropropyl) benzenesulfonate is O=S(=O)(OCC(F)(F)C(F)(F)Br)c1ccccc1.
What is the InChIKey of (3-bromo-2,2,3,3-tetrafluoropropyl) benzenesulfonate?
The InChIKey is NJHCDDWQALAGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF4O3S/c10-9(13,14)8(11,12)6-17-18(15,16)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of (3-bromo-2,2,3,3-tetrafluoropropyl) benzenesulfonate?
(3-bromo-2,2,3,3-tetrafluoropropyl) benzenesulfonate has a molecular weight of 351.12 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,2,3,3-tetrafluoropropyl) benzenesulfonate is sourced from PubChem (CID 155012618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).