1-pentoxy-4-(trifluoromethylsulfonyl)benzene

C12H15F3O3S — CID 121373523

IUPAC1-pentoxy-4-(trifluoromethylsulfonyl)benzene
SMILESCCCCCOc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H15F3O3S/c1-2-3-4-9-18-10-5-7-11(8-6-10)19(16,17)12(13,14)15/h5-8H,2-4,9H2,1H3
InChIKeyFBEXLPFOBWOEKD-UHFFFAOYSA-N
MW296.31 g/mol
LogP3.55
Rot. Bonds6

About 1-pentoxy-4-(trifluoromethylsulfonyl)benzene

1-pentoxy-4-(trifluoromethylsulfonyl)benzene (PubChem CID 121373523) has the molecular formula C12H15F3O3S and a molecular weight of 296.31 g/mol. Its IUPAC name is 1-pentoxy-4-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-pentoxy-4-(trifluoromethylsulfonyl)benzene
PubChem CID121373523
Molecular FormulaC12H15F3O3S
Molecular Weight296.31 g/mol
Exact Mass296.07
IUPAC Name1-pentoxy-4-(trifluoromethylsulfonyl)benzene
SMILESCCCCCOc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H15F3O3S/c1-2-3-4-9-18-10-5-7-11(8-6-10)19(16,17)12(13,14)15/h5-8H,2-4,9H2,1H3
InChIKeyFBEXLPFOBWOEKD-UHFFFAOYSA-N
XLogP3.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)-4-pentoxybenzene
CID 88527521
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
(4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane
CID 69116517
sodium 4-undecoxybenzenesulfonate
CID 139816425
1,4-dipentoxybenzene
CID 18314717
azane;4-(4-pentoxyphenoxy)benzenesulfonic acid
CID 173280419
[(4-butoxyphenyl)-dimethyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 91451851
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
[(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 90936085
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
(4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate
CID 159154922

Frequently Asked Questions

What is the IUPAC name of 1-pentoxy-4-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 1-pentoxy-4-(trifluoromethylsulfonyl)benzene (CID 121373523) is 1-pentoxy-4-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-pentoxy-4-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 1-pentoxy-4-(trifluoromethylsulfonyl)benzene is CCCCCOc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-pentoxy-4-(trifluoromethylsulfonyl)benzene?
The InChIKey is FBEXLPFOBWOEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O3S/c1-2-3-4-9-18-10-5-7-11(8-6-10)19(16,17)12(13,14)15/h5-8H,2-4,9H2,1H3.
What are the key properties of 1-pentoxy-4-(trifluoromethylsulfonyl)benzene?
1-pentoxy-4-(trifluoromethylsulfonyl)benzene has a molecular weight of 296.31 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxy-4-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 121373523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).