(4-bromophenyl)-methyl-oxo-(trifluoromethylimino)-λ6-sulfane

C8H7BrF3NOS — CID 130378187

IUPAC(4-bromophenyl)-methyl-oxo-(trifluoromethylimino)-λ6-sulfane
SMILESCS(=O)(=NC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C8H7BrF3NOS/c1-15(14,13-8(10,11)12)7-4-2-6(9)3-5-7/h2-5H,1H3
InChIKeyQWMUMZRVDRODGQ-UHFFFAOYSA-N
MW302.12 g/mol
LogP3.43
Rot. Bonds1

About (4-bromophenyl)-methyl-oxo-(trifluoromethylimino)-λ6-sulfane

(4-bromophenyl)-methyl-oxo-(trifluoromethylimino)-λ6-sulfane (PubChem CID 130378187) has the molecular formula C8H7BrF3NOS and a molecular weight of 302.12 g/mol. Its IUPAC name is (4-bromophenyl)-methyl-oxo-(trifluoromethylimino)-λ6-sulfane.

Molecular Properties

Compound Name(4-bromophenyl)-methyl-oxo-(trifluoromethylimino)-λ6-sulfane
PubChem CID130378187
Molecular FormulaC8H7BrF3NOS
Molecular Weight302.12 g/mol
Exact Mass300.94
IUPAC Name(4-bromophenyl)-methyl-oxo-(trifluoromethylimino)-λ6-sulfane
SMILESCS(=O)(=NC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C8H7BrF3NOS/c1-15(14,13-8(10,11)12)7-4-2-6(9)3-5-7/h2-5H,1H3
InChIKeyQWMUMZRVDRODGQ-UHFFFAOYSA-N
XLogP3.43
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl)-methyl-methylimino-oxo-λ6-sulfane
CID 90045392
4-bromobenzenesulfonamide;ethane
CID 143929211
1-(4-bromophenyl)sulfonyl-4-(trifluoromethylsulfanyl)benzene
CID 169337052
barium(2+);bis(4-bromobenzenesulfonate)
CID 139842323
4-bromobenzenesulfonyl chloride
CID 174561770
1-bromo-4-(difluoromethylsulfonyl)benzene
CID 19959949
1-(4-bromophenyl)sulfonyl-4-methylbenzene
CID 11426909
1-bromo-4-diazoniosulfonylbenzene
CID 170092601
(4-fluorophenyl)-methyl-methylimino-oxo-λ6-sulfane
CID 125424651
(4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;(4-bromophenyl)-methyl-oxo-propylimino-λ6-sulfane;1-bromopropane
CID 158197003
(4-bromophenyl)sulfonyl-trimethyl-oxo-λ6-sulfane
CID 170006379
4-bromobenzenesulfonic acid;indigane
CID 173230394

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-methyl-oxo-(trifluoromethylimino)-λ6-sulfane?
The IUPAC name of (4-bromophenyl)-methyl-oxo-(trifluoromethylimino)-λ6-sulfane (CID 130378187) is (4-bromophenyl)-methyl-oxo-(trifluoromethylimino)-λ6-sulfane.
What is the SMILES notation for (4-bromophenyl)-methyl-oxo-(trifluoromethylimino)-λ6-sulfane?
The canonical SMILES for (4-bromophenyl)-methyl-oxo-(trifluoromethylimino)-λ6-sulfane is CS(=O)(=NC(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)-methyl-oxo-(trifluoromethylimino)-λ6-sulfane?
The InChIKey is QWMUMZRVDRODGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NOS/c1-15(14,13-8(10,11)12)7-4-2-6(9)3-5-7/h2-5H,1H3.
What are the key properties of (4-bromophenyl)-methyl-oxo-(trifluoromethylimino)-λ6-sulfane?
(4-bromophenyl)-methyl-oxo-(trifluoromethylimino)-λ6-sulfane has a molecular weight of 302.12 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-methyl-oxo-(trifluoromethylimino)-λ6-sulfane is sourced from PubChem (CID 130378187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).