1-butylsulfonyl-3-(trifluoromethyl)benzene;2-(N,3-dimethylanilino)ethanol;ethane;methoxymethane;sulfur monoxide

C25H40F3NO5S2 — CID 143241820

IUPAC1-butylsulfonyl-3-(trifluoromethyl)benzene;2-(N,3-dimethylanilino)ethanol;ethane;methoxymethane;sulfur monoxide
SMILESCC.CCCCS(=O)(=O)c1cccc(C(F)(F)F)c1.COC.Cc1cccc(N(C)CCO)c1.O=S
InChIInChI=1S/C11H13F3O2S.C10H15NO.C2H6O.C2H6.OS/c1-2-3-7-17(15,16)10-6-4-5-9(8-10)11(12,13)14;1-9-4-3-5-10(8-9)11(2)6-7-12;1-3-2;2*1-2/h4-6,8H,2-3,7H2,1H3;3-5,8,12H,6-7H2,1-2H3;1-2H3;1-2H3;
InChIKeyYFACCWODNHXZCZ-UHFFFAOYSA-N
MW555.73 g/mol
LogP5.66
Rot. Bonds7

About 1-butylsulfonyl-3-(trifluoromethyl)benzene;2-(N,3-dimethylanilino)ethanol;ethane;methoxymethane;sulfur monoxide

1-butylsulfonyl-3-(trifluoromethyl)benzene;2-(N,3-dimethylanilino)ethanol;ethane;methoxymethane;sulfur monoxide (PubChem CID 143241820) has the molecular formula C25H40F3NO5S2 and a molecular weight of 555.73 g/mol. Its IUPAC name is 1-butylsulfonyl-3-(trifluoromethyl)benzene;2-(N,3-dimethylanilino)ethanol;ethane;methoxymethane;sulfur monoxide.

Molecular Properties

Compound Name1-butylsulfonyl-3-(trifluoromethyl)benzene;2-(N,3-dimethylanilino)ethanol;ethane;methoxymethane;sulfur monoxide
PubChem CID143241820
Molecular FormulaC25H40F3NO5S2
Molecular Weight555.73 g/mol
Exact Mass555.23
IUPAC Name1-butylsulfonyl-3-(trifluoromethyl)benzene;2-(N,3-dimethylanilino)ethanol;ethane;methoxymethane;sulfur monoxide
SMILESCC.CCCCS(=O)(=O)c1cccc(C(F)(F)F)c1.COC.Cc1cccc(N(C)CCO)c1.O=S
InChIInChI=1S/C11H13F3O2S.C10H15NO.C2H6O.C2H6.OS/c1-2-3-7-17(15,16)10-6-4-5-9(8-10)11(12,13)14;1-9-4-3-5-10(8-9)11(2)6-7-12;1-3-2;2*1-2/h4-6,8H,2-3,7H2,1H3;3-5,8,12H,6-7H2,1-2H3;1-2H3;1-2H3;
InChIKeyYFACCWODNHXZCZ-UHFFFAOYSA-N
XLogP5.66
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.73
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[N-methyl-3-(trifluoromethyl)anilino]ethanol
CID 117029243
6-[3-(trifluoromethyl)phenyl]sulfonylhexan-3-one
CID 106807681
3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate
CID 162588700
ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 43174233
6-(N,3-dimethylanilino)hexan-1-ol
CID 103737894
N-(2-hydroxyethyl)-N-propyl-3-(trifluoromethyl)benzamide
CID 60655793
ethane;2-[N-(2-hydroxyethyl)-3-methylanilino]ethanol
CID 143917087
1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one
CID 64643363
sodium 3-(N-dodecyl-3-methylanilino)propane-1-sulfonate
CID 45049445
[4-[[2-methoxyethyl(octanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3660127
1-[(4-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)benzene
CID 177392501
ethane;2-(N-ethyl-3-methylanilino)ethanol
CID 142945476

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-3-(trifluoromethyl)benzene;2-(N,3-dimethylanilino)ethanol;ethane;methoxymethane;sulfur monoxide?
The IUPAC name of 1-butylsulfonyl-3-(trifluoromethyl)benzene;2-(N,3-dimethylanilino)ethanol;ethane;methoxymethane;sulfur monoxide (CID 143241820) is 1-butylsulfonyl-3-(trifluoromethyl)benzene;2-(N,3-dimethylanilino)ethanol;ethane;methoxymethane;sulfur monoxide.
What is the SMILES notation for 1-butylsulfonyl-3-(trifluoromethyl)benzene;2-(N,3-dimethylanilino)ethanol;ethane;methoxymethane;sulfur monoxide?
The canonical SMILES for 1-butylsulfonyl-3-(trifluoromethyl)benzene;2-(N,3-dimethylanilino)ethanol;ethane;methoxymethane;sulfur monoxide is CC.CCCCS(=O)(=O)c1cccc(C(F)(F)F)c1.COC.Cc1cccc(N(C)CCO)c1.O=S.
What is the InChIKey of 1-butylsulfonyl-3-(trifluoromethyl)benzene;2-(N,3-dimethylanilino)ethanol;ethane;methoxymethane;sulfur monoxide?
The InChIKey is YFACCWODNHXZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O2S.C10H15NO.C2H6O.C2H6.OS/c1-2-3-7-17(15,16)10-6-4-5-9(8-10)11(12,13)14;1-9-4-3-5-10(8-9)11(2)6-7-12;1-3-2;2*1-2/h4-6,8H,2-3,7H2,1H3;3-5,8,12H,6-7H2,1-2H3;1-2H3;1-2H3;.
What are the key properties of 1-butylsulfonyl-3-(trifluoromethyl)benzene;2-(N,3-dimethylanilino)ethanol;ethane;methoxymethane;sulfur monoxide?
1-butylsulfonyl-3-(trifluoromethyl)benzene;2-(N,3-dimethylanilino)ethanol;ethane;methoxymethane;sulfur monoxide has a molecular weight of 555.73 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-3-(trifluoromethyl)benzene;2-(N,3-dimethylanilino)ethanol;ethane;methoxymethane;sulfur monoxide is sourced from PubChem (CID 143241820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).