[butoxy(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate

C9H15F7O4S2 — CID 139975074

IUPAC[butoxy(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
SMILESCCCCOS(C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H15F7O4S2/c1-4-5-6-19-21(2,3)20-22(17,18)9(15,16)7(10,11)8(12,13)14/h4-6H2,1-3H3
InChIKeyWSIDWEYVDHHAJO-UHFFFAOYSA-N
MW384.34 g/mol
LogP3.83
Rot. Bonds8

About [butoxy(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate

[butoxy(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate (PubChem CID 139975074) has the molecular formula C9H15F7O4S2 and a molecular weight of 384.34 g/mol. Its IUPAC name is [butoxy(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate.

Molecular Properties

Compound Name[butoxy(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
PubChem CID139975074
Molecular FormulaC9H15F7O4S2
Molecular Weight384.34 g/mol
Exact Mass384.03
IUPAC Name[butoxy(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
SMILESCCCCOS(C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H15F7O4S2/c1-4-5-6-19-21(2,3)20-22(17,18)9(15,16)7(10,11)8(12,13)14/h4-6H2,1-3H3
InChIKeyWSIDWEYVDHHAJO-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[butoxy(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 139975104
[decyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141102566
6-(2-hexoxyethoxy)hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;hydrofluoride
CID 18995497
3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)propyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87128204
[diheptyl(hexyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141102433
2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 87182986
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
4,4,5,5,6,6,7,7,7-nonafluoroheptyl methanesulfonate
CID 12016773
1-chlorosulfonyloxybutane
CID 13310121
[(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 139975146
3-butoxy-1,1-difluoropropan-1-ol
CID 164768112
hexyl trifluoromethanesulfonate;pyridine
CID 87250212

Frequently Asked Questions

What is the IUPAC name of [butoxy(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
The IUPAC name of [butoxy(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate (CID 139975074) is [butoxy(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate.
What is the SMILES notation for [butoxy(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
The canonical SMILES for [butoxy(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate is CCCCOS(C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [butoxy(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
The InChIKey is WSIDWEYVDHHAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F7O4S2/c1-4-5-6-19-21(2,3)20-22(17,18)9(15,16)7(10,11)8(12,13)14/h4-6H2,1-3H3.
What are the key properties of [butoxy(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
[butoxy(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate has a molecular weight of 384.34 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [butoxy(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate is sourced from PubChem (CID 139975074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).