1-methyl-2,3-bis(trifluoromethylsulfonyl)benzene

C9H6F6O4S2 — CID 19378007

IUPAC1-methyl-2,3-bis(trifluoromethylsulfonyl)benzene
SMILESCc1cccc(S(=O)(=O)C(F)(F)F)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H6F6O4S2/c1-5-3-2-4-6(20(16,17)8(10,11)12)7(5)21(18,19)9(13,14)15/h2-4H,1H3
InChIKeyHUSKLAQNOFQQGQ-UHFFFAOYSA-N
MW356.27 g/mol
LogP2.58
Rot. Bonds2

About 1-methyl-2,3-bis(trifluoromethylsulfonyl)benzene

1-methyl-2,3-bis(trifluoromethylsulfonyl)benzene (PubChem CID 19378007) has the molecular formula C9H6F6O4S2 and a molecular weight of 356.27 g/mol. Its IUPAC name is 1-methyl-2,3-bis(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-methyl-2,3-bis(trifluoromethylsulfonyl)benzene
PubChem CID19378007
Molecular FormulaC9H6F6O4S2
Molecular Weight356.27 g/mol
Exact Mass355.96
IUPAC Name1-methyl-2,3-bis(trifluoromethylsulfonyl)benzene
SMILESCc1cccc(S(=O)(=O)C(F)(F)F)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H6F6O4S2/c1-5-3-2-4-6(20(16,17)8(10,11)12)7(5)21(18,19)9(13,14)15/h2-4H,1H3
InChIKeyHUSKLAQNOFQQGQ-UHFFFAOYSA-N
XLogP2.58
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3-bis(trifluoromethylsulfonyl)benzene?
The IUPAC name of 1-methyl-2,3-bis(trifluoromethylsulfonyl)benzene (CID 19378007) is 1-methyl-2,3-bis(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-methyl-2,3-bis(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 1-methyl-2,3-bis(trifluoromethylsulfonyl)benzene is Cc1cccc(S(=O)(=O)C(F)(F)F)c1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-methyl-2,3-bis(trifluoromethylsulfonyl)benzene?
The InChIKey is HUSKLAQNOFQQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6O4S2/c1-5-3-2-4-6(20(16,17)8(10,11)12)7(5)21(18,19)9(13,14)15/h2-4H,1H3.
What are the key properties of 1-methyl-2,3-bis(trifluoromethylsulfonyl)benzene?
1-methyl-2,3-bis(trifluoromethylsulfonyl)benzene has a molecular weight of 356.27 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3-bis(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 19378007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).