trifluoromethanesulfonic acid;2,3,4-tri(propan-2-yloxy)benzenethiol

C16H25F3O6S2 — CID 171929783

IUPACtrifluoromethanesulfonic acid;2,3,4-tri(propan-2-yloxy)benzenethiol
SMILESCC(C)Oc1ccc(S)c(OC(C)C)c1OC(C)C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C15H24O3S.CHF3O3S/c1-9(2)16-12-7-8-13(19)15(18-11(5)6)14(12)17-10(3)4;2-1(3,4)8(5,6)7/h7-11,19H,1-6H3;(H,5,6,7)
InChIKeyIRTXUFYSXIYESX-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.73
Rot. Bonds6

About trifluoromethanesulfonic acid;2,3,4-tri(propan-2-yloxy)benzenethiol

trifluoromethanesulfonic acid;2,3,4-tri(propan-2-yloxy)benzenethiol (PubChem CID 171929783) has the molecular formula C16H25F3O6S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is trifluoromethanesulfonic acid;2,3,4-tri(propan-2-yloxy)benzenethiol.

Molecular Properties

Compound Nametrifluoromethanesulfonic acid;2,3,4-tri(propan-2-yloxy)benzenethiol
PubChem CID171929783
Molecular FormulaC16H25F3O6S2
Molecular Weight434.50 g/mol
Exact Mass434.10
IUPAC Nametrifluoromethanesulfonic acid;2,3,4-tri(propan-2-yloxy)benzenethiol
SMILESCC(C)Oc1ccc(S)c(OC(C)C)c1OC(C)C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C15H24O3S.CHF3O3S/c1-9(2)16-12-7-8-13(19)15(18-11(5)6)14(12)17-10(3)4;2-1(3,4)8(5,6)7/h7-11,19H,1-6H3;(H,5,6,7)
InChIKeyIRTXUFYSXIYESX-UHFFFAOYSA-N
XLogP4.73
TPSA82.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

trifluoromethanesulfonic acid;2,3,4-trimethylbenzenethiol
CID 175799159
3-fluoro-4-propan-2-yloxybenzenesulfonic acid
CID 82475780
2-propan-2-yloxy-4-(trifluoromethylsulfonyloxy)benzoic acid
CID 23090775
2-propan-2-yloxy-5-(trifluoromethyl)benzaldehyde
CID 157049199
2,3,4-trifluorobenzenethiol;trifluoromethanesulfonic acid
CID 171931097
1,1,1-trifluoro-N-(3-formyl-4-propan-2-yloxyphenyl)-N-methylmethanesulfonamide
CID 19696662
1-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]ethanone
CID 118619612
3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid
CID 164893526
3-chlorosulfonyl-4-propan-2-yloxybenzoic acid
CID 43145265
tris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid)
CID 171928111
2-chloro-1-propan-2-yloxy-4-(trifluoromethyl)benzene
CID 124704375
1,2-di(propan-2-yloxy)anthracene
CID 174565596

Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonic acid;2,3,4-tri(propan-2-yloxy)benzenethiol?
The IUPAC name of trifluoromethanesulfonic acid;2,3,4-tri(propan-2-yloxy)benzenethiol (CID 171929783) is trifluoromethanesulfonic acid;2,3,4-tri(propan-2-yloxy)benzenethiol.
What is the SMILES notation for trifluoromethanesulfonic acid;2,3,4-tri(propan-2-yloxy)benzenethiol?
The canonical SMILES for trifluoromethanesulfonic acid;2,3,4-tri(propan-2-yloxy)benzenethiol is CC(C)Oc1ccc(S)c(OC(C)C)c1OC(C)C.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonic acid;2,3,4-tri(propan-2-yloxy)benzenethiol?
The InChIKey is IRTXUFYSXIYESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3S.CHF3O3S/c1-9(2)16-12-7-8-13(19)15(18-11(5)6)14(12)17-10(3)4;2-1(3,4)8(5,6)7/h7-11,19H,1-6H3;(H,5,6,7).
What are the key properties of trifluoromethanesulfonic acid;2,3,4-tri(propan-2-yloxy)benzenethiol?
trifluoromethanesulfonic acid;2,3,4-tri(propan-2-yloxy)benzenethiol has a molecular weight of 434.50 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonic acid;2,3,4-tri(propan-2-yloxy)benzenethiol is sourced from PubChem (CID 171929783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).