1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid;2,3,4-tritert-butylbenzenethiol

C21H31F7O3S2 — CID 173109288

IUPAC1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid;2,3,4-tritert-butylbenzenethiol
SMILESCC(C)(C)c1ccc(S)c(C(C)(C)C)c1C(C)(C)C.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H30S.C3HF7O3S/c1-16(2,3)12-10-11-13(19)15(18(7,8)9)14(12)17(4,5)6;4-1(5,2(6,7)8)3(9,10)14(11,12)13/h10-11,19H,1-9H3;(H,11,12,13)
InChIKeyRTYISIDIJYHODL-UHFFFAOYSA-N
MW528.60 g/mol
LogP7.53
Rot. Bonds2

About 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid;2,3,4-tritert-butylbenzenethiol

1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid;2,3,4-tritert-butylbenzenethiol (PubChem CID 173109288) has the molecular formula C21H31F7O3S2 and a molecular weight of 528.60 g/mol. Its IUPAC name is 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid;2,3,4-tritert-butylbenzenethiol.

Molecular Properties

Compound Name1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid;2,3,4-tritert-butylbenzenethiol
PubChem CID173109288
Molecular FormulaC21H31F7O3S2
Molecular Weight528.60 g/mol
Exact Mass528.16
IUPAC Name1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid;2,3,4-tritert-butylbenzenethiol
SMILESCC(C)(C)c1ccc(S)c(C(C)(C)C)c1C(C)(C)C.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H30S.C3HF7O3S/c1-16(2,3)12-10-11-13(19)15(18(7,8)9)14(12)17(4,5)6;4-1(5,2(6,7)8)3(9,10)14(11,12)13/h10-11,19H,1-9H3;(H,11,12,13)
InChIKeyRTYISIDIJYHODL-UHFFFAOYSA-N
XLogP7.53
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-ditert-butyl-6-sulfanylphenol
CID 19391852
methanol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 144756171
diphenylmethanethiol;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid
CID 171922889
1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonic acid
CID 134187116
5-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3,4,4,5,5-decafluoropentane-1-sulfonic acid
CID 140904191
2,3-diphenyl-4-sulfanylphenol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 173205679
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;stibane
CID 173196652
potassium;1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid;hydride
CID 173109555
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonic acid
CID 171930141
methylsulfanylmethane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 162540843
2,3-ditert-butylbenzenethiol
CID 22629957
tris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid)
CID 171928111

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid;2,3,4-tritert-butylbenzenethiol?
The IUPAC name of 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid;2,3,4-tritert-butylbenzenethiol (CID 173109288) is 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid;2,3,4-tritert-butylbenzenethiol.
What is the SMILES notation for 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid;2,3,4-tritert-butylbenzenethiol?
The canonical SMILES for 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid;2,3,4-tritert-butylbenzenethiol is CC(C)(C)c1ccc(S)c(C(C)(C)C)c1C(C)(C)C.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid;2,3,4-tritert-butylbenzenethiol?
The InChIKey is RTYISIDIJYHODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30S.C3HF7O3S/c1-16(2,3)12-10-11-13(19)15(18(7,8)9)14(12)17(4,5)6;4-1(5,2(6,7)8)3(9,10)14(11,12)13/h10-11,19H,1-9H3;(H,11,12,13).
What are the key properties of 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid;2,3,4-tritert-butylbenzenethiol?
1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid;2,3,4-tritert-butylbenzenethiol has a molecular weight of 528.60 g/mol, XLogP of 7.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid;2,3,4-tritert-butylbenzenethiol is sourced from PubChem (CID 173109288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).