2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonic acid

C9H12F9NO7S2 — CID 138396268

IUPAC2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(O)CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F9NO7S2/c10-6(11,8(14,15)16)7(12,13)9(17,18)28(25,26)19(1-2-20)3-5(21)4-27(22,23)24/h5,20-21H,1-4H2,(H,22,23,24)
InChIKeyCDLXUGRZZRVDCN-UHFFFAOYSA-N
MW481.31 g/mol
LogP0.28
Rot. Bonds10

About 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonic acid

2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonic acid (PubChem CID 138396268) has the molecular formula C9H12F9NO7S2 and a molecular weight of 481.31 g/mol. Its IUPAC name is 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonic acid
PubChem CID138396268
Molecular FormulaC9H12F9NO7S2
Molecular Weight481.31 g/mol
Exact Mass480.99
IUPAC Name2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(O)CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F9NO7S2/c10-6(11,8(14,15)16)7(12,13)9(17,18)28(25,26)19(1-2-20)3-5(21)4-27(22,23)24/h5,20-21H,1-4H2,(H,22,23,24)
InChIKeyCDLXUGRZZRVDCN-UHFFFAOYSA-N
XLogP0.28
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.31
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonic acid (CID 138396268) is 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonic acid is O=S(=O)(O)CC(O)CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonic acid?
The InChIKey is CDLXUGRZZRVDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F9NO7S2/c10-6(11,8(14,15)16)7(12,13)9(17,18)28(25,26)19(1-2-20)3-5(21)4-27(22,23)24/h5,20-21H,1-4H2,(H,22,23,24).
What are the key properties of 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonic acid?
2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonic acid has a molecular weight of 481.31 g/mol, XLogP of 0.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 138396268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).