phenyl 4-bromo-2-methyl-6-(methyltetrasulfanyl)sulfonodithioyloxy-3-(trifluoromethoxy)benzoate

C16H12BrF3O4S7 — CID 90005204

IUPACphenyl 4-bromo-2-methyl-6-(methyltetrasulfanyl)sulfonodithioyloxy-3-(trifluoromethoxy)benzoate
SMILESCSSSSS(=S)(=S)Oc1cc(Br)c(OC(F)(F)F)c(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C16H12BrF3O4S7/c1-9-13(15(21)22-10-6-4-3-5-7-10)12(24-31(25,26)30-29-28-27-2)8-11(17)14(9)23-16(18,19)20/h3-8H,1-2H3
InChIKeyTXXVXJHODXBYIM-UHFFFAOYSA-N
MW629.64 g/mol
LogP7.47
Rot. Bonds9

About phenyl 4-bromo-2-methyl-6-(methyltetrasulfanyl)sulfonodithioyloxy-3-(trifluoromethoxy)benzoate

phenyl 4-bromo-2-methyl-6-(methyltetrasulfanyl)sulfonodithioyloxy-3-(trifluoromethoxy)benzoate (PubChem CID 90005204) has the molecular formula C16H12BrF3O4S7 and a molecular weight of 629.64 g/mol. Its IUPAC name is phenyl 4-bromo-2-methyl-6-(methyltetrasulfanyl)sulfonodithioyloxy-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namephenyl 4-bromo-2-methyl-6-(methyltetrasulfanyl)sulfonodithioyloxy-3-(trifluoromethoxy)benzoate
PubChem CID90005204
Molecular FormulaC16H12BrF3O4S7
Molecular Weight629.64 g/mol
Exact Mass627.79
IUPAC Namephenyl 4-bromo-2-methyl-6-(methyltetrasulfanyl)sulfonodithioyloxy-3-(trifluoromethoxy)benzoate
SMILESCSSSSS(=S)(=S)Oc1cc(Br)c(OC(F)(F)F)c(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C16H12BrF3O4S7/c1-9-13(15(21)22-10-6-4-3-5-7-10)12(24-31(25,26)30-29-28-27-2)8-11(17)14(9)23-16(18,19)20/h3-8H,1-2H3
InChIKeyTXXVXJHODXBYIM-UHFFFAOYSA-N
XLogP7.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.64
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-bromo-6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88581877
phenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88581829
phenyl 4-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate
CID 121288056
phenyl 4-(5-aminopentanoyl)-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88582044
phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate
CID 138509489
phenyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate
CID 67067577
phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate
CID 58493337
3-bromo-4-phenoxycarbonylbenzoic acid
CID 139624346
phenyl 2,2-difluoro-2-methylsulfanylacetate
CID 101183893
phenyl 6-butoxy-2-methyl-4-(1-prop-2-enylpiperidin-2-yl)-3-(trifluoromethoxy)benzoate
CID 88582018
phenyl 4-bromo-2-hydroxy-6-methylbenzoate
CID 58493250
phenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 126598255

Frequently Asked Questions

What is the IUPAC name of phenyl 4-bromo-2-methyl-6-(methyltetrasulfanyl)sulfonodithioyloxy-3-(trifluoromethoxy)benzoate?
The IUPAC name of phenyl 4-bromo-2-methyl-6-(methyltetrasulfanyl)sulfonodithioyloxy-3-(trifluoromethoxy)benzoate (CID 90005204) is phenyl 4-bromo-2-methyl-6-(methyltetrasulfanyl)sulfonodithioyloxy-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for phenyl 4-bromo-2-methyl-6-(methyltetrasulfanyl)sulfonodithioyloxy-3-(trifluoromethoxy)benzoate?
The canonical SMILES for phenyl 4-bromo-2-methyl-6-(methyltetrasulfanyl)sulfonodithioyloxy-3-(trifluoromethoxy)benzoate is CSSSSS(=S)(=S)Oc1cc(Br)c(OC(F)(F)F)c(C)c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 4-bromo-2-methyl-6-(methyltetrasulfanyl)sulfonodithioyloxy-3-(trifluoromethoxy)benzoate?
The InChIKey is TXXVXJHODXBYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3O4S7/c1-9-13(15(21)22-10-6-4-3-5-7-10)12(24-31(25,26)30-29-28-27-2)8-11(17)14(9)23-16(18,19)20/h3-8H,1-2H3.
What are the key properties of phenyl 4-bromo-2-methyl-6-(methyltetrasulfanyl)sulfonodithioyloxy-3-(trifluoromethoxy)benzoate?
phenyl 4-bromo-2-methyl-6-(methyltetrasulfanyl)sulfonodithioyloxy-3-(trifluoromethoxy)benzoate has a molecular weight of 629.64 g/mol, XLogP of 7.47, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-bromo-2-methyl-6-(methyltetrasulfanyl)sulfonodithioyloxy-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 90005204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).