(4-bromophenyl)sulfonyl-trimethyl-oxo-λ6-sulfane

C9H13BrO3S2 — CID 170006379

IUPAC(4-bromophenyl)sulfonyl-trimethyl-oxo-λ6-sulfane
SMILESCS(C)(C)(=O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H13BrO3S2/c1-15(2,3,13)14(11,12)9-6-4-8(10)5-7-9/h4-7H,1-3H3
InChIKeyXOFTZLTVQMLHIX-UHFFFAOYSA-N
MW313.24 g/mol
LogP1.85
Rot. Bonds2

About (4-bromophenyl)sulfonyl-trimethyl-oxo-λ6-sulfane

(4-bromophenyl)sulfonyl-trimethyl-oxo-λ6-sulfane (PubChem CID 170006379) has the molecular formula C9H13BrO3S2 and a molecular weight of 313.24 g/mol. Its IUPAC name is (4-bromophenyl)sulfonyl-trimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name(4-bromophenyl)sulfonyl-trimethyl-oxo-λ6-sulfane
PubChem CID170006379
Molecular FormulaC9H13BrO3S2
Molecular Weight313.24 g/mol
Exact Mass311.95
IUPAC Name(4-bromophenyl)sulfonyl-trimethyl-oxo-λ6-sulfane
SMILESCS(C)(C)(=O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H13BrO3S2/c1-15(2,3,13)14(11,12)9-6-4-8(10)5-7-9/h4-7H,1-3H3
InChIKeyXOFTZLTVQMLHIX-UHFFFAOYSA-N
XLogP1.85
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)sulfonyl-trimethyl-oxo-λ6-sulfane?
The IUPAC name of (4-bromophenyl)sulfonyl-trimethyl-oxo-λ6-sulfane (CID 170006379) is (4-bromophenyl)sulfonyl-trimethyl-oxo-λ6-sulfane.
What is the SMILES notation for (4-bromophenyl)sulfonyl-trimethyl-oxo-λ6-sulfane?
The canonical SMILES for (4-bromophenyl)sulfonyl-trimethyl-oxo-λ6-sulfane is CS(C)(C)(=O)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)sulfonyl-trimethyl-oxo-λ6-sulfane?
The InChIKey is XOFTZLTVQMLHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO3S2/c1-15(2,3,13)14(11,12)9-6-4-8(10)5-7-9/h4-7H,1-3H3.
What are the key properties of (4-bromophenyl)sulfonyl-trimethyl-oxo-λ6-sulfane?
(4-bromophenyl)sulfonyl-trimethyl-oxo-λ6-sulfane has a molecular weight of 313.24 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)sulfonyl-trimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 170006379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).