5-(dibutylsulfamoyl)-3,5-diethyl-4,4-difluoroheptane-3-sulfonic acid

C19H39F2NO5S2 — CID 89153479

IUPAC5-(dibutylsulfamoyl)-3,5-diethyl-4,4-difluoroheptane-3-sulfonic acid
SMILESCCCCN(CCCC)S(=O)(=O)C(CC)(CC)C(F)(F)C(CC)(CC)S(=O)(=O)O
InChIInChI=1S/C19H39F2NO5S2/c1-7-13-15-22(16-14-8-2)28(23,24)17(9-3,10-4)19(20,21)18(11-5,12-6)29(25,26)27/h7-16H2,1-6H3,(H,25,26,27)
InChIKeyJVHNSDBBGUWRQX-UHFFFAOYSA-N
MW463.65 g/mol
LogP4.86
Rot. Bonds15

About 5-(dibutylsulfamoyl)-3,5-diethyl-4,4-difluoroheptane-3-sulfonic acid

5-(dibutylsulfamoyl)-3,5-diethyl-4,4-difluoroheptane-3-sulfonic acid (PubChem CID 89153479) has the molecular formula C19H39F2NO5S2 and a molecular weight of 463.65 g/mol. Its IUPAC name is 5-(dibutylsulfamoyl)-3,5-diethyl-4,4-difluoroheptane-3-sulfonic acid.

Molecular Properties

Compound Name5-(dibutylsulfamoyl)-3,5-diethyl-4,4-difluoroheptane-3-sulfonic acid
PubChem CID89153479
Molecular FormulaC19H39F2NO5S2
Molecular Weight463.65 g/mol
Exact Mass463.22
IUPAC Name5-(dibutylsulfamoyl)-3,5-diethyl-4,4-difluoroheptane-3-sulfonic acid
SMILESCCCCN(CCCC)S(=O)(=O)C(CC)(CC)C(F)(F)C(CC)(CC)S(=O)(=O)O
InChIInChI=1S/C19H39F2NO5S2/c1-7-13-15-22(16-14-8-2)28(23,24)17(9-3,10-4)19(20,21)18(11-5,12-6)29(25,26)27/h7-16H2,1-6H3,(H,25,26,27)
InChIKeyJVHNSDBBGUWRQX-UHFFFAOYSA-N
XLogP4.86
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(2-ethylhexyl)-1,1-difluoroethanesulfonamide
CID 58122741
N,N-bis(2-ethylhexyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide
CID 58961966
N,N-bis(2-ethylhexyl)-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide
CID 58961967
Bis(2-ethylhexyl)sulfamoyl-(trifluoromethylsulfonyl)azanide
CID 59046684
N,N-bis(2-ethylhexyl)-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide
CID 88916732
3-Ethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
CID 88966615
5-Ethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89088501
4,4-Difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89088536
3-Ethyl-4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid
CID 89088539
5-[Butyl(2-ethylhexyl)sulfamoyl]-4,4-difluoroheptane-3-sulfonic acid
CID 89153415
3-Ethyl-4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89153447
5-(Azepan-1-ylsulfonyl)-4,4-difluoro-5-methylheptane-3-sulfonic acid
CID 89153450

Frequently Asked Questions

What is the IUPAC name of 5-(dibutylsulfamoyl)-3,5-diethyl-4,4-difluoroheptane-3-sulfonic acid?
The IUPAC name of 5-(dibutylsulfamoyl)-3,5-diethyl-4,4-difluoroheptane-3-sulfonic acid (CID 89153479) is 5-(dibutylsulfamoyl)-3,5-diethyl-4,4-difluoroheptane-3-sulfonic acid.
What is the SMILES notation for 5-(dibutylsulfamoyl)-3,5-diethyl-4,4-difluoroheptane-3-sulfonic acid?
The canonical SMILES for 5-(dibutylsulfamoyl)-3,5-diethyl-4,4-difluoroheptane-3-sulfonic acid is CCCCN(CCCC)S(=O)(=O)C(CC)(CC)C(F)(F)C(CC)(CC)S(=O)(=O)O.
What is the InChIKey of 5-(dibutylsulfamoyl)-3,5-diethyl-4,4-difluoroheptane-3-sulfonic acid?
The InChIKey is JVHNSDBBGUWRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39F2NO5S2/c1-7-13-15-22(16-14-8-2)28(23,24)17(9-3,10-4)19(20,21)18(11-5,12-6)29(25,26)27/h7-16H2,1-6H3,(H,25,26,27).
What are the key properties of 5-(dibutylsulfamoyl)-3,5-diethyl-4,4-difluoroheptane-3-sulfonic acid?
5-(dibutylsulfamoyl)-3,5-diethyl-4,4-difluoroheptane-3-sulfonic acid has a molecular weight of 463.65 g/mol, XLogP of 4.86, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dibutylsulfamoyl)-3,5-diethyl-4,4-difluoroheptane-3-sulfonic acid is sourced from PubChem (CID 89153479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).