5-[butyl(2-ethylhexyl)sulfamoyl]-3-ethyl-4,4-difluoro-5-methylheptane-3-sulfonic acid

C22H45F2NO5S2 — CID 126656748

IUPAC5-[butyl(2-ethylhexyl)sulfamoyl]-3-ethyl-4,4-difluoro-5-methylheptane-3-sulfonic acid
SMILESCCCCC(CC)CN(CCCC)S(=O)(=O)C(C)(CC)C(F)(F)C(CC)(CC)S(=O)(=O)O
InChIInChI=1S/C22H45F2NO5S2/c1-8-14-16-19(10-3)18-25(17-15-9-2)31(26,27)20(7,11-4)22(23,24)21(12-5,13-6)32(28,29)30/h19H,8-18H2,1-7H3,(H,28,29,30)
InChIKeyQDJWTOHWIUOHKK-UHFFFAOYSA-N
MW505.73 g/mol
LogP5.89
Rot. Bonds17

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

5-[butyl(2-ethylhexyl)sulfamoyl]-3-ethyl-4,4-difluoro-5-methylheptane-3-sulfonic acid (PubChem CID 126656748) has the molecular formula C22H45F2NO5S2 and a molecular weight of 505.73 g/mol. Its IUPAC name is 5-[butyl(2-ethylhexyl)sulfamoyl]-3-ethyl-4,4-difluoro-5-methylheptane-3-sulfonic acid.

Molecular Properties

Compound Name5-[butyl(2-ethylhexyl)sulfamoyl]-3-ethyl-4,4-difluoro-5-methylheptane-3-sulfonic acid
PubChem CID126656748
Molecular FormulaC22H45F2NO5S2
Molecular Weight505.73 g/mol
Exact Mass505.27
IUPAC Name5-[butyl(2-ethylhexyl)sulfamoyl]-3-ethyl-4,4-difluoro-5-methylheptane-3-sulfonic acid
SMILESCCCCC(CC)CN(CCCC)S(=O)(=O)C(C)(CC)C(F)(F)C(CC)(CC)S(=O)(=O)O
InChIInChI=1S/C22H45F2NO5S2/c1-8-14-16-19(10-3)18-25(17-15-9-2)31(26,27)20(7,11-4)22(23,24)21(12-5,13-6)32(28,29)30/h19H,8-18H2,1-7H3,(H,28,29,30)
InChIKeyQDJWTOHWIUOHKK-UHFFFAOYSA-N
XLogP5.89
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.73
LogP ≤ 55.89
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-[bis(2-ethylhexyl)sulfamoyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite
CID 20705423
N,N-bis(2-ethylhexyl)-1,1-difluoroethanesulfonamide
CID 58122741
N,N-bis(2-ethylhexyl)-1,1-difluoromethanesulfonamide
CID 58435992
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-[bis(2-ethylhexyl)sulfamoyl]-1,1,1-trifluoromethanesulfonamide
CID 59046685
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

Frequently Asked Questions

What is the IUPAC name of 5-[butyl(2-ethylhexyl)sulfamoyl]-3-ethyl-4,4-difluoro-5-methylheptane-3-sulfonic acid?
The IUPAC name of 5-[butyl(2-ethylhexyl)sulfamoyl]-3-ethyl-4,4-difluoro-5-methylheptane-3-sulfonic acid (CID 126656748) is 5-[butyl(2-ethylhexyl)sulfamoyl]-3-ethyl-4,4-difluoro-5-methylheptane-3-sulfonic acid.
What is the SMILES notation for 5-[butyl(2-ethylhexyl)sulfamoyl]-3-ethyl-4,4-difluoro-5-methylheptane-3-sulfonic acid?
The canonical SMILES for 5-[butyl(2-ethylhexyl)sulfamoyl]-3-ethyl-4,4-difluoro-5-methylheptane-3-sulfonic acid is CCCCC(CC)CN(CCCC)S(=O)(=O)C(C)(CC)C(F)(F)C(CC)(CC)S(=O)(=O)O.
What is the InChIKey of 5-[butyl(2-ethylhexyl)sulfamoyl]-3-ethyl-4,4-difluoro-5-methylheptane-3-sulfonic acid?
The InChIKey is QDJWTOHWIUOHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45F2NO5S2/c1-8-14-16-19(10-3)18-25(17-15-9-2)31(26,27)20(7,11-4)22(23,24)21(12-5,13-6)32(28,29)30/h19H,8-18H2,1-7H3,(H,28,29,30).
What are the key properties of 5-[butyl(2-ethylhexyl)sulfamoyl]-3-ethyl-4,4-difluoro-5-methylheptane-3-sulfonic acid?
5-[butyl(2-ethylhexyl)sulfamoyl]-3-ethyl-4,4-difluoro-5-methylheptane-3-sulfonic acid has a molecular weight of 505.73 g/mol, XLogP of 5.89, 17 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]-3-ethyl-4,4-difluoro-5-methylheptane-3-sulfonic acid is sourced from PubChem (CID 126656748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).