1,1,1,3,3-pentafluoropropan-2-yl 4-methylbenzenesulfonate;sulfo ethanesulfonate

C12H15F5O9S3 — CID 160630375

IUPAC1,1,1,3,3-pentafluoropropan-2-yl 4-methylbenzenesulfonate;sulfo ethanesulfonate
SMILESCCS(=O)(=O)OS(=O)(=O)O.Cc1ccc(S(=O)(=O)OC(C(F)F)C(F)(F)F)cc1
InChIInChI=1S/C10H9F5O3S.C2H6O6S2/c1-6-2-4-7(5-3-6)19(16,17)18-8(9(11)12)10(13,14)15;1-2-9(3,4)8-10(5,6)7/h2-5,8-9H,1H3;2H2,1H3,(H,5,6,7)
InChIKeyRHVQXEXHSVRWKE-UHFFFAOYSA-N
MW494.43 g/mol
LogP2.05
Rot. Bonds7

About 1,1,1,3,3-pentafluoropropan-2-yl 4-methylbenzenesulfonate;sulfo ethanesulfonate

1,1,1,3,3-pentafluoropropan-2-yl 4-methylbenzenesulfonate;sulfo ethanesulfonate (PubChem CID 160630375) has the molecular formula C12H15F5O9S3 and a molecular weight of 494.43 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoropropan-2-yl 4-methylbenzenesulfonate;sulfo ethanesulfonate.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoropropan-2-yl 4-methylbenzenesulfonate;sulfo ethanesulfonate
PubChem CID160630375
Molecular FormulaC12H15F5O9S3
Molecular Weight494.43 g/mol
Exact Mass493.98
IUPAC Name1,1,1,3,3-pentafluoropropan-2-yl 4-methylbenzenesulfonate;sulfo ethanesulfonate
SMILESCCS(=O)(=O)OS(=O)(=O)O.Cc1ccc(S(=O)(=O)OC(C(F)F)C(F)(F)F)cc1
InChIInChI=1S/C10H9F5O3S.C2H6O6S2/c1-6-2-4-7(5-3-6)19(16,17)18-8(9(11)12)10(13,14)15;1-2-9(3,4)8-10(5,6)7/h2-5,8-9H,1H3;2H2,1H3,(H,5,6,7)
InChIKeyRHVQXEXHSVRWKE-UHFFFAOYSA-N
XLogP2.05
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoropropan-2-yl 4-methylbenzenesulfonate;sulfo ethanesulfonate?
The IUPAC name of 1,1,1,3,3-pentafluoropropan-2-yl 4-methylbenzenesulfonate;sulfo ethanesulfonate (CID 160630375) is 1,1,1,3,3-pentafluoropropan-2-yl 4-methylbenzenesulfonate;sulfo ethanesulfonate.
What is the SMILES notation for 1,1,1,3,3-pentafluoropropan-2-yl 4-methylbenzenesulfonate;sulfo ethanesulfonate?
The canonical SMILES for 1,1,1,3,3-pentafluoropropan-2-yl 4-methylbenzenesulfonate;sulfo ethanesulfonate is CCS(=O)(=O)OS(=O)(=O)O.Cc1ccc(S(=O)(=O)OC(C(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1,3,3-pentafluoropropan-2-yl 4-methylbenzenesulfonate;sulfo ethanesulfonate?
The InChIKey is RHVQXEXHSVRWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F5O3S.C2H6O6S2/c1-6-2-4-7(5-3-6)19(16,17)18-8(9(11)12)10(13,14)15;1-2-9(3,4)8-10(5,6)7/h2-5,8-9H,1H3;2H2,1H3,(H,5,6,7).
What are the key properties of 1,1,1,3,3-pentafluoropropan-2-yl 4-methylbenzenesulfonate;sulfo ethanesulfonate?
1,1,1,3,3-pentafluoropropan-2-yl 4-methylbenzenesulfonate;sulfo ethanesulfonate has a molecular weight of 494.43 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentafluoropropan-2-yl 4-methylbenzenesulfonate;sulfo ethanesulfonate is sourced from PubChem (CID 160630375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).