1-[[dichloro(fluoro)methyl]sulfanyl-sulfamoylamino]-4-methylbenzene

C8H9Cl2FN2O2S2 — CID 57246486

IUPAC1-[[dichloro(fluoro)methyl]sulfanyl-sulfamoylamino]-4-methylbenzene
SMILESCc1ccc(N(SC(F)(Cl)Cl)S(N)(=O)=O)cc1
InChIInChI=1S/C8H9Cl2FN2O2S2/c1-6-2-4-7(5-3-6)13(17(12,14)15)16-8(9,10)11/h2-5H,1H3,(H2,12,14,15)
InChIKeyVHGCXVXDBKXXEZ-UHFFFAOYSA-N
MW319.21 g/mol
LogP2.71
Rot. Bonds4

About 1-[[dichloro(fluoro)methyl]sulfanyl-sulfamoylamino]-4-methylbenzene

1-[[dichloro(fluoro)methyl]sulfanyl-sulfamoylamino]-4-methylbenzene (PubChem CID 57246486) has the molecular formula C8H9Cl2FN2O2S2 and a molecular weight of 319.21 g/mol. Its IUPAC name is 1-[[dichloro(fluoro)methyl]sulfanyl-sulfamoylamino]-4-methylbenzene.

Molecular Properties

Compound Name1-[[dichloro(fluoro)methyl]sulfanyl-sulfamoylamino]-4-methylbenzene
PubChem CID57246486
Molecular FormulaC8H9Cl2FN2O2S2
Molecular Weight319.21 g/mol
Exact Mass317.95
IUPAC Name1-[[dichloro(fluoro)methyl]sulfanyl-sulfamoylamino]-4-methylbenzene
SMILESCc1ccc(N(SC(F)(Cl)Cl)S(N)(=O)=O)cc1
InChIInChI=1S/C8H9Cl2FN2O2S2/c1-6-2-4-7(5-3-6)13(17(12,14)15)16-8(9,10)11/h2-5H,1H3,(H2,12,14,15)
InChIKeyVHGCXVXDBKXXEZ-UHFFFAOYSA-N
XLogP2.71
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline
CID 87802579
N-[dichloro(fluoro)methyl]sulfanyl-N-phenylbenzenesulfonamide
CID 151441477
N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylaminoperoxysulfanyl)-4-methylaniline
CID 118399669
dichloro(difluoro)methane;1,4-xylene
CID 161479390
1-methyl-4-[[methyl(sulfamoyl)amino]methyl]benzene
CID 43132046
1-[dichloro(fluoro)methyl]-4-methylbenzene
CID 70232782
(4-methylphenyl)sulfanyl trifluoromethanesulfonate
CID 12963236
1-methyl-4-(trifluoromethylselanylsulfonyl)benzene
CID 162536104
1-[amino(sulfosulfonyl)amino]-4-methylbenzene
CID 141367488
1,1,1,2,2,2-hexachloroethane;1,4-xylene
CID 174736930
2-[N-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetamide
CID 163543244
[[dichloro(fluoro)methyl]sulfanylsulfamoyl-methylamino]benzene
CID 19024292

Frequently Asked Questions

What is the IUPAC name of 1-[[dichloro(fluoro)methyl]sulfanyl-sulfamoylamino]-4-methylbenzene?
The IUPAC name of 1-[[dichloro(fluoro)methyl]sulfanyl-sulfamoylamino]-4-methylbenzene (CID 57246486) is 1-[[dichloro(fluoro)methyl]sulfanyl-sulfamoylamino]-4-methylbenzene.
What is the SMILES notation for 1-[[dichloro(fluoro)methyl]sulfanyl-sulfamoylamino]-4-methylbenzene?
The canonical SMILES for 1-[[dichloro(fluoro)methyl]sulfanyl-sulfamoylamino]-4-methylbenzene is Cc1ccc(N(SC(F)(Cl)Cl)S(N)(=O)=O)cc1.
What is the InChIKey of 1-[[dichloro(fluoro)methyl]sulfanyl-sulfamoylamino]-4-methylbenzene?
The InChIKey is VHGCXVXDBKXXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2FN2O2S2/c1-6-2-4-7(5-3-6)13(17(12,14)15)16-8(9,10)11/h2-5H,1H3,(H2,12,14,15).
What are the key properties of 1-[[dichloro(fluoro)methyl]sulfanyl-sulfamoylamino]-4-methylbenzene?
1-[[dichloro(fluoro)methyl]sulfanyl-sulfamoylamino]-4-methylbenzene has a molecular weight of 319.21 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[dichloro(fluoro)methyl]sulfanyl-sulfamoylamino]-4-methylbenzene is sourced from PubChem (CID 57246486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).