4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-ol

C12H15F3O4S — CID 65148112

IUPAC4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-ol
SMILESCS(=O)(=O)CCCC(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H15F3O4S/c1-20(17,18)8-2-3-11(16)9-4-6-10(7-5-9)19-12(13,14)15/h4-7,11,16H,2-3,8H2,1H3
InChIKeyBLDSAWDEMVDZIG-UHFFFAOYSA-N
MW312.31 g/mol
LogP2.44
Rot. Bonds6

About 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-ol

4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-ol (PubChem CID 65148112) has the molecular formula C12H15F3O4S and a molecular weight of 312.31 g/mol. Its IUPAC name is 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-ol.

Molecular Properties

Compound Name4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-ol
PubChem CID65148112
Molecular FormulaC12H15F3O4S
Molecular Weight312.31 g/mol
Exact Mass312.06
IUPAC Name4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-ol
SMILESCS(=O)(=O)CCCC(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H15F3O4S/c1-20(17,18)8-2-3-11(16)9-4-6-10(7-5-9)19-12(13,14)15/h4-7,11,16H,2-3,8H2,1H3
InChIKeyBLDSAWDEMVDZIG-UHFFFAOYSA-N
XLogP2.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butyl]hydrazine
CID 105290912
4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol
CID 55160995
4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one
CID 114965085
1-(6-methoxynaphthalen-2-yl)-4-methylsulfonylbutan-1-ol
CID 65148541
4-methylsulfonyl-1-(4-phenylphenyl)butan-1-ol
CID 65148469
2-amino-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 43209057
3-methylsulfonyl-1-[2-(trifluoromethoxy)phenyl]propan-1-ol
CID 65148158
1-(4-fluorophenyl)-3-methylsulfonylpropan-1-ol
CID 62606467
3-amino-1-[4-(trifluoromethoxy)phenyl]butan-1-ol
CID 81463053
2-ethoxy-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 79566446
1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol
CID 65148500
ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 62393974

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-ol?
The IUPAC name of 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-ol (CID 65148112) is 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-ol.
What is the SMILES notation for 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-ol?
The canonical SMILES for 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-ol is CS(=O)(=O)CCCC(O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-ol?
The InChIKey is BLDSAWDEMVDZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O4S/c1-20(17,18)8-2-3-11(16)9-4-6-10(7-5-9)19-12(13,14)15/h4-7,11,16H,2-3,8H2,1H3.
What are the key properties of 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-ol?
4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-ol has a molecular weight of 312.31 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-ol is sourced from PubChem (CID 65148112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).