[1-(4-methylphenyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C15H15F9O3S2 — CID 139931299

IUPAC[1-(4-methylphenyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC2)cc1
InChIInChI=1S/C15H15F9O3S2/c1-10-4-6-11(7-5-10)28(8-2-3-9-28)27-29(25,26)15(23,24)13(18,19)12(16,17)14(20,21)22/h4-7H,2-3,8-9H2,1H3
InChIKeyRJAOLLXKFPBUFW-UHFFFAOYSA-N
MW478.40 g/mol
LogP5.64
Rot. Bonds6

About [1-(4-methylphenyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[1-(4-methylphenyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 139931299) has the molecular formula C15H15F9O3S2 and a molecular weight of 478.40 g/mol. Its IUPAC name is [1-(4-methylphenyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[1-(4-methylphenyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID139931299
Molecular FormulaC15H15F9O3S2
Molecular Weight478.40 g/mol
Exact Mass478.03
IUPAC Name[1-(4-methylphenyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC2)cc1
InChIInChI=1S/C15H15F9O3S2/c1-10-4-6-11(7-5-10)28(8-2-3-9-28)27-29(25,26)15(23,24)13(18,19)12(16,17)14(20,21)22/h4-7H,2-3,8-9H2,1H3
InChIKeyRJAOLLXKFPBUFW-UHFFFAOYSA-N
XLogP5.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.40
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-(4-methylphenyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Related Compounds

[1-(4-methylphenyl)thian-1-yl] trifluoromethanesulfonate
CID 140529934
[1-(6-cyclopentyloxynaphthalen-2-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87760675
(4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 13168749
[1-[6-(2-bicyclo[2.2.2]octanylsulfonyl)naphthalen-2-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87761968
[1-(4-butylnaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 139982768
[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-1-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 87603896
(4-bromophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 11385514
(4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 10740082
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosane-1-sulfonate
CID 88836150
(4-bromo-2,6-dimethylphenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 100964574
[dimethyl-(4-methylphenyl)-λ4-sulfanyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)oxidanium
CID 91539256
(1-naphthalen-2-ylthiolan-1-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 87760910

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [1-(4-methylphenyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 139931299) is [1-(4-methylphenyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [1-(4-methylphenyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [1-(4-methylphenyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is Cc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC2)cc1.
What is the InChIKey of [1-(4-methylphenyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is RJAOLLXKFPBUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F9O3S2/c1-10-4-6-11(7-5-10)28(8-2-3-9-28)27-29(25,26)15(23,24)13(18,19)12(16,17)14(20,21)22/h4-7H,2-3,8-9H2,1H3.
What are the key properties of [1-(4-methylphenyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[1-(4-methylphenyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 478.40 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 139931299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).