3-(diethylamino)propane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C9H18F6N2O7S3 — CID 56973050

IUPAC3-(diethylamino)propane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCN(CC)CCCS(=O)(=O)O.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H17NO3S.C2HF6NO4S2/c1-3-8(4-2)6-5-7-12(9,10)11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-7H2,1-2H3,(H,9,10,11);9H
InChIKeyKUFHANDNZQCQLO-UHFFFAOYSA-N
MW476.44 g/mol
LogP0.88
Rot. Bonds8

About 3-(diethylamino)propane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

3-(diethylamino)propane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 56973050) has the molecular formula C9H18F6N2O7S3 and a molecular weight of 476.44 g/mol. Its IUPAC name is 3-(diethylamino)propane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name3-(diethylamino)propane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID56973050
Molecular FormulaC9H18F6N2O7S3
Molecular Weight476.44 g/mol
Exact Mass476.02
IUPAC Name3-(diethylamino)propane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCN(CC)CCCS(=O)(=O)O.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H17NO3S.C2HF6NO4S2/c1-3-8(4-2)6-5-7-12(9,10)11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-7H2,1-2H3,(H,9,10,11);9H
InChIKeyKUFHANDNZQCQLO-UHFFFAOYSA-N
XLogP0.88
TPSA137.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)propane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 3-(diethylamino)propane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 56973050) is 3-(diethylamino)propane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 3-(diethylamino)propane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 3-(diethylamino)propane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCN(CC)CCCS(=O)(=O)O.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(diethylamino)propane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is KUFHANDNZQCQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3S.C2HF6NO4S2/c1-3-8(4-2)6-5-7-12(9,10)11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-7H2,1-2H3,(H,9,10,11);9H.
What are the key properties of 3-(diethylamino)propane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
3-(diethylamino)propane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 476.44 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)propane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 56973050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).