[4-(1,3-dithiolan-2-yl)phenyl] 5-bromo-2-fluorobenzenesulfonate

C15H12BrFO3S3 — CID 60609560

IUPAC[4-(1,3-dithiolan-2-yl)phenyl] 5-bromo-2-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(C2SCCS2)cc1)c1cc(Br)ccc1F
InChIInChI=1S/C15H12BrFO3S3/c16-11-3-6-13(17)14(9-11)23(18,19)20-12-4-1-10(2-5-12)15-21-7-8-22-15/h1-6,9,15H,7-8H2
InChIKeyYCBUVKOOUZQRTO-UHFFFAOYSA-N
MW435.36 g/mol
LogP4.83
Rot. Bonds4

About [4-(1,3-dithiolan-2-yl)phenyl] 5-bromo-2-fluorobenzenesulfonate

[4-(1,3-dithiolan-2-yl)phenyl] 5-bromo-2-fluorobenzenesulfonate (PubChem CID 60609560) has the molecular formula C15H12BrFO3S3 and a molecular weight of 435.36 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)phenyl] 5-bromo-2-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)phenyl] 5-bromo-2-fluorobenzenesulfonate
PubChem CID60609560
Molecular FormulaC15H12BrFO3S3
Molecular Weight435.36 g/mol
Exact Mass433.91
IUPAC Name[4-(1,3-dithiolan-2-yl)phenyl] 5-bromo-2-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(C2SCCS2)cc1)c1cc(Br)ccc1F
InChIInChI=1S/C15H12BrFO3S3/c16-11-3-6-13(17)14(9-11)23(18,19)20-12-4-1-10(2-5-12)15-21-7-8-22-15/h1-6,9,15H,7-8H2
InChIKeyYCBUVKOOUZQRTO-UHFFFAOYSA-N
XLogP4.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,3-dithiolan-2-yl)phenyl] 4-chlorobenzenesulfonate
CID 5011862
(3-acetylphenyl) 5-bromo-2-fluorobenzenesulfonate
CID 52821065
(2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate
CID 52821043
(4-methyl-2-nitrophenyl) 5-bromo-2-fluorobenzenesulfonate
CID 60609679
(4-fluorophenyl) 2-bromobenzenesulfonate
CID 71534263
(3,4-difluorophenyl) 2-bromobenzenesulfonate
CID 26943973
(4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate
CID 30325304
N-(4-bromophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 7744117
(4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate
CID 39845885
(5-bromo-2-fluorophenyl)methanesulfonamide
CID 61064236
2-amino-5-bromo-N-[(5-bromo-2-fluorophenyl)methyl]benzenesulfonamide
CID 61298867
[4-(1,3-dithian-2-yl)phenyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 164827592

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] 5-bromo-2-fluorobenzenesulfonate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] 5-bromo-2-fluorobenzenesulfonate (CID 60609560) is [4-(1,3-dithiolan-2-yl)phenyl] 5-bromo-2-fluorobenzenesulfonate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)phenyl] 5-bromo-2-fluorobenzenesulfonate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)phenyl] 5-bromo-2-fluorobenzenesulfonate is O=S(=O)(Oc1ccc(C2SCCS2)cc1)c1cc(Br)ccc1F.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)phenyl] 5-bromo-2-fluorobenzenesulfonate?
The InChIKey is YCBUVKOOUZQRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO3S3/c16-11-3-6-13(17)14(9-11)23(18,19)20-12-4-1-10(2-5-12)15-21-7-8-22-15/h1-6,9,15H,7-8H2.
What are the key properties of [4-(1,3-dithiolan-2-yl)phenyl] 5-bromo-2-fluorobenzenesulfonate?
[4-(1,3-dithiolan-2-yl)phenyl] 5-bromo-2-fluorobenzenesulfonate has a molecular weight of 435.36 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)phenyl] 5-bromo-2-fluorobenzenesulfonate is sourced from PubChem (CID 60609560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).