5-[butyl(2-ethylhexyl)sulfamoyl]-4,4-difluoroheptane-3-sulfonic acid

C19H39F2NO5S2 — CID 89153415

IUPAC5-[butyl(2-ethylhexyl)sulfamoyl]-4,4-difluoroheptane-3-sulfonic acid
SMILESCCCCC(CC)CN(CCCC)S(=O)(=O)C(CC)C(F)(F)C(CC)S(=O)(=O)O
InChIInChI=1S/C19H39F2NO5S2/c1-6-11-13-16(8-3)15-22(14-12-7-2)28(23,24)17(9-4)19(20,21)18(10-5)29(25,26)27/h16-18H,6-15H2,1-5H3,(H,25,26,27)
InChIKeyGTMSHOXWXNLHLQ-UHFFFAOYSA-N
MW463.65 g/mol
LogP4.72
Rot. Bonds16

About 5-[butyl(2-ethylhexyl)sulfamoyl]-4,4-difluoroheptane-3-sulfonic acid

5-[butyl(2-ethylhexyl)sulfamoyl]-4,4-difluoroheptane-3-sulfonic acid (PubChem CID 89153415) has the molecular formula C19H39F2NO5S2 and a molecular weight of 463.65 g/mol. Its IUPAC name is 5-[butyl(2-ethylhexyl)sulfamoyl]-4,4-difluoroheptane-3-sulfonic acid.

Molecular Properties

Compound Name5-[butyl(2-ethylhexyl)sulfamoyl]-4,4-difluoroheptane-3-sulfonic acid
PubChem CID89153415
Molecular FormulaC19H39F2NO5S2
Molecular Weight463.65 g/mol
Exact Mass463.22
IUPAC Name5-[butyl(2-ethylhexyl)sulfamoyl]-4,4-difluoroheptane-3-sulfonic acid
SMILESCCCCC(CC)CN(CCCC)S(=O)(=O)C(CC)C(F)(F)C(CC)S(=O)(=O)O
InChIInChI=1S/C19H39F2NO5S2/c1-6-11-13-16(8-3)15-22(14-12-7-2)28(23,24)17(9-4)19(20,21)18(10-5)29(25,26)27/h16-18H,6-15H2,1-5H3,(H,25,26,27)
InChIKeyGTMSHOXWXNLHLQ-UHFFFAOYSA-N
XLogP4.72
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 54.72
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

4-(dibutylsulfamoyl)-4-methylhexane-3-sulfonic acid
CID 118052252
(2S)-N,N-dibutyl-2-ethylhexan-1-amine
CID 40541425
bis(2-ethylhexyl)carbamothioic S-acid
CID 25087104
2,2-diethyl-N,N,N',N'-tetrakis(2-ethylhexyl)propanediamide
CID 20752249
1,1,2,2-tetrakis(2-ethylhexyl)hydrazine
CID 123650144
N,N,N',N'-tetrakis(2-ethylhexyl)hexanediamide
CID 20752277
6-ethyldecane-4-sulfonic acid
CID 142743561
2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021572
3-(2-ethylhexoxymethyl)heptane;sulfuric acid
CID 158892340
2-chloro-N,N-bis[(2R)-2-ethylhexyl]acetamide
CID 129361637
2-ethyl-N,N-bis(2-ethylhexyl)hexan-1-amine;hydrochloride
CID 23468552
[2-[bis(2-ethylhexyl)sulfamoyl]-2-cyanoethenylidene]azanide
CID 91034582

Frequently Asked Questions

What is the IUPAC name of 5-[butyl(2-ethylhexyl)sulfamoyl]-4,4-difluoroheptane-3-sulfonic acid?
The IUPAC name of 5-[butyl(2-ethylhexyl)sulfamoyl]-4,4-difluoroheptane-3-sulfonic acid (CID 89153415) is 5-[butyl(2-ethylhexyl)sulfamoyl]-4,4-difluoroheptane-3-sulfonic acid.
What is the SMILES notation for 5-[butyl(2-ethylhexyl)sulfamoyl]-4,4-difluoroheptane-3-sulfonic acid?
The canonical SMILES for 5-[butyl(2-ethylhexyl)sulfamoyl]-4,4-difluoroheptane-3-sulfonic acid is CCCCC(CC)CN(CCCC)S(=O)(=O)C(CC)C(F)(F)C(CC)S(=O)(=O)O.
What is the InChIKey of 5-[butyl(2-ethylhexyl)sulfamoyl]-4,4-difluoroheptane-3-sulfonic acid?
The InChIKey is GTMSHOXWXNLHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39F2NO5S2/c1-6-11-13-16(8-3)15-22(14-12-7-2)28(23,24)17(9-4)19(20,21)18(10-5)29(25,26)27/h16-18H,6-15H2,1-5H3,(H,25,26,27).
What are the key properties of 5-[butyl(2-ethylhexyl)sulfamoyl]-4,4-difluoroheptane-3-sulfonic acid?
5-[butyl(2-ethylhexyl)sulfamoyl]-4,4-difluoroheptane-3-sulfonic acid has a molecular weight of 463.65 g/mol, XLogP of 4.72, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[butyl(2-ethylhexyl)sulfamoyl]-4,4-difluoroheptane-3-sulfonic acid is sourced from PubChem (CID 89153415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).