2-(disulfinoamino)-1-methyl-4-(trifluoromethyl)benzene

C8H8F3NO4S2 — CID 71160333

IUPAC2-(disulfinoamino)-1-methyl-4-(trifluoromethyl)benzene
SMILESCc1ccc(C(F)(F)F)cc1N(S(=O)O)S(=O)O
InChIInChI=1S/C8H8F3NO4S2/c1-5-2-3-6(8(9,10)11)4-7(5)12(17(13)14)18(15)16/h2-4H,1H3,(H,13,14)(H,15,16)
InChIKeyVVRRQLGPGQQPFR-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.09
Rot. Bonds3

About 2-(disulfinoamino)-1-methyl-4-(trifluoromethyl)benzene

2-(disulfinoamino)-1-methyl-4-(trifluoromethyl)benzene (PubChem CID 71160333) has the molecular formula C8H8F3NO4S2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-(disulfinoamino)-1-methyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(disulfinoamino)-1-methyl-4-(trifluoromethyl)benzene
PubChem CID71160333
Molecular FormulaC8H8F3NO4S2
Molecular Weight303.28 g/mol
Exact Mass302.98
IUPAC Name2-(disulfinoamino)-1-methyl-4-(trifluoromethyl)benzene
SMILESCc1ccc(C(F)(F)F)cc1N(S(=O)O)S(=O)O
InChIInChI=1S/C8H8F3NO4S2/c1-5-2-3-6(8(9,10)11)4-7(5)12(17(13)14)18(15)16/h2-4H,1H3,(H,13,14)(H,15,16)
InChIKeyVVRRQLGPGQQPFR-UHFFFAOYSA-N
XLogP2.09
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(disulfinoamino)-1-methyl-4-(trifluoromethyl)benzene?
The IUPAC name of 2-(disulfinoamino)-1-methyl-4-(trifluoromethyl)benzene (CID 71160333) is 2-(disulfinoamino)-1-methyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(disulfinoamino)-1-methyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-(disulfinoamino)-1-methyl-4-(trifluoromethyl)benzene is Cc1ccc(C(F)(F)F)cc1N(S(=O)O)S(=O)O.
What is the InChIKey of 2-(disulfinoamino)-1-methyl-4-(trifluoromethyl)benzene?
The InChIKey is VVRRQLGPGQQPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO4S2/c1-5-2-3-6(8(9,10)11)4-7(5)12(17(13)14)18(15)16/h2-4H,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(disulfinoamino)-1-methyl-4-(trifluoromethyl)benzene?
2-(disulfinoamino)-1-methyl-4-(trifluoromethyl)benzene has a molecular weight of 303.28 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(disulfinoamino)-1-methyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 71160333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).