2-iodo-1-methylsulfonyl-3-(2,2,2-trifluoroethyl)benzene

C9H8F3IO2S — CID 167140925

IUPAC2-iodo-1-methylsulfonyl-3-(2,2,2-trifluoroethyl)benzene
SMILESCS(=O)(=O)c1cccc(CC(F)(F)F)c1I
InChIInChI=1S/C9H8F3IO2S/c1-16(14,15)7-4-2-3-6(8(7)13)5-9(10,11)12/h2-4H,5H2,1H3
InChIKeyLFUAXRDFKAVEEU-UHFFFAOYSA-N
MW364.13 g/mol
LogP2.80
Rot. Bonds2

About 2-iodo-1-methylsulfonyl-3-(2,2,2-trifluoroethyl)benzene

2-iodo-1-methylsulfonyl-3-(2,2,2-trifluoroethyl)benzene (PubChem CID 167140925) has the molecular formula C9H8F3IO2S and a molecular weight of 364.13 g/mol. Its IUPAC name is 2-iodo-1-methylsulfonyl-3-(2,2,2-trifluoroethyl)benzene.

Molecular Properties

Compound Name2-iodo-1-methylsulfonyl-3-(2,2,2-trifluoroethyl)benzene
PubChem CID167140925
Molecular FormulaC9H8F3IO2S
Molecular Weight364.13 g/mol
Exact Mass363.92
IUPAC Name2-iodo-1-methylsulfonyl-3-(2,2,2-trifluoroethyl)benzene
SMILESCS(=O)(=O)c1cccc(CC(F)(F)F)c1I
InChIInChI=1S/C9H8F3IO2S/c1-16(14,15)7-4-2-3-6(8(7)13)5-9(10,11)12/h2-4H,5H2,1H3
InChIKeyLFUAXRDFKAVEEU-UHFFFAOYSA-N
XLogP2.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.13
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2,3-bis(methylsulfonyl)phenyl]methanamine
CID 117412708
1,2-diethyl-3-methylsulfonylbenzene
CID 19834656
3-(2-fluoro-3-methylsulfonylphenyl)propan-1-amine
CID 117334339
2-(2-methylsulfonylphenyl)ethanamine;hydrochloride
CID 86222883
O-[(2-methylsulfanyl-3-methylsulfonylphenyl)methyl]hydroxylamine
CID 117370949
2-(2-fluoro-3-methylsulfonylphenyl)-N-methylethanamine
CID 117334335
3-(2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117461941
2-methylsulfonyl-6-(3,3,3-trifluoropropoxy)aniline
CID 82954574
1-methylsulfonylnaphthalene
CID 11206535
O-[2-(2-methoxy-3-methylsulfonylphenyl)ethyl]hydroxylamine
CID 117365223
1,3-diethyl-2-iodobenzene
CID 18690512
(2,3-difluoro-4-methylsulfonylphenyl)methanamine
CID 117315311

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-methylsulfonyl-3-(2,2,2-trifluoroethyl)benzene?
The IUPAC name of 2-iodo-1-methylsulfonyl-3-(2,2,2-trifluoroethyl)benzene (CID 167140925) is 2-iodo-1-methylsulfonyl-3-(2,2,2-trifluoroethyl)benzene.
What is the SMILES notation for 2-iodo-1-methylsulfonyl-3-(2,2,2-trifluoroethyl)benzene?
The canonical SMILES for 2-iodo-1-methylsulfonyl-3-(2,2,2-trifluoroethyl)benzene is CS(=O)(=O)c1cccc(CC(F)(F)F)c1I.
What is the InChIKey of 2-iodo-1-methylsulfonyl-3-(2,2,2-trifluoroethyl)benzene?
The InChIKey is LFUAXRDFKAVEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3IO2S/c1-16(14,15)7-4-2-3-6(8(7)13)5-9(10,11)12/h2-4H,5H2,1H3.
What are the key properties of 2-iodo-1-methylsulfonyl-3-(2,2,2-trifluoroethyl)benzene?
2-iodo-1-methylsulfonyl-3-(2,2,2-trifluoroethyl)benzene has a molecular weight of 364.13 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-methylsulfonyl-3-(2,2,2-trifluoroethyl)benzene is sourced from PubChem (CID 167140925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).