1-fluoro-2,3-dimethyl-3-morpholin-4-ylsulfonylpentane-2-sulfonic acid

C11H22FNO6S2 — CID 126656707

IUPAC1-fluoro-2,3-dimethyl-3-morpholin-4-ylsulfonylpentane-2-sulfonic acid
SMILESCCC(C)(C(C)(CF)S(=O)(=O)O)S(=O)(=O)N1CCOCC1
InChIInChI=1S/C11H22FNO6S2/c1-4-10(2,11(3,9-12)21(16,17)18)20(14,15)13-5-7-19-8-6-13/h4-9H2,1-3H3,(H,16,17,18)
InChIKeyPLVHTLRUMDRYEP-UHFFFAOYSA-N
MW347.43 g/mol
LogP0.43
Rot. Bonds6

About 1-fluoro-2,3-dimethyl-3-morpholin-4-ylsulfonylpentane-2-sulfonic acid

1-fluoro-2,3-dimethyl-3-morpholin-4-ylsulfonylpentane-2-sulfonic acid (PubChem CID 126656707) has the molecular formula C11H22FNO6S2 and a molecular weight of 347.43 g/mol. Its IUPAC name is 1-fluoro-2,3-dimethyl-3-morpholin-4-ylsulfonylpentane-2-sulfonic acid.

Molecular Properties

Compound Name1-fluoro-2,3-dimethyl-3-morpholin-4-ylsulfonylpentane-2-sulfonic acid
PubChem CID126656707
Molecular FormulaC11H22FNO6S2
Molecular Weight347.43 g/mol
Exact Mass347.09
IUPAC Name1-fluoro-2,3-dimethyl-3-morpholin-4-ylsulfonylpentane-2-sulfonic acid
SMILESCCC(C)(C(C)(CF)S(=O)(=O)O)S(=O)(=O)N1CCOCC1
InChIInChI=1S/C11H22FNO6S2/c1-4-10(2,11(3,9-12)21(16,17)18)20(14,15)13-5-7-19-8-6-13/h4-9H2,1-3H3,(H,16,17,18)
InChIKeyPLVHTLRUMDRYEP-UHFFFAOYSA-N
XLogP0.43
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4-difluoro-3-methyl-5-morpholin-4-ylsulfonylheptane-3-sulfonic acid
CID 89233419
2-morpholin-4-ylsulfonylpropane-2-sulfonic acid
CID 126656739
4-(2-methylpentan-2-ylsulfonyl)morpholine
CID 138601822
3-morpholin-4-ylpentane-3-sulfonic acid
CID 141453973
ethane;ethanesulfonic acid;morpholine-4-sulfonic acid
CID 175108255
4-(2-methylsulfanylpropan-2-ylsulfonyl)morpholine
CID 139452580
5-(azocan-1-ylsulfonyl)-4,4-difluoro-5-methylheptane-3-sulfonic acid
CID 89153481
4-methylmorpholine;sulfuric acid
CID 146295231
2,2-difluoro-1-morpholin-4-yl-2-morpholin-4-ylsulfonylethanone
CID 1356929
2-hydroxy-2-morpholin-4-ylpropane-1-sulfonic acid
CID 10130749
1-ethylsulfonyl-5-methyl-5-morpholin-4-ylheptan-4-one
CID 79065692
4,4-difluoro-3,5-dimethyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylhexane-3-sulfonic acid
CID 90718718

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2,3-dimethyl-3-morpholin-4-ylsulfonylpentane-2-sulfonic acid?
The IUPAC name of 1-fluoro-2,3-dimethyl-3-morpholin-4-ylsulfonylpentane-2-sulfonic acid (CID 126656707) is 1-fluoro-2,3-dimethyl-3-morpholin-4-ylsulfonylpentane-2-sulfonic acid.
What is the SMILES notation for 1-fluoro-2,3-dimethyl-3-morpholin-4-ylsulfonylpentane-2-sulfonic acid?
The canonical SMILES for 1-fluoro-2,3-dimethyl-3-morpholin-4-ylsulfonylpentane-2-sulfonic acid is CCC(C)(C(C)(CF)S(=O)(=O)O)S(=O)(=O)N1CCOCC1.
What is the InChIKey of 1-fluoro-2,3-dimethyl-3-morpholin-4-ylsulfonylpentane-2-sulfonic acid?
The InChIKey is PLVHTLRUMDRYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22FNO6S2/c1-4-10(2,11(3,9-12)21(16,17)18)20(14,15)13-5-7-19-8-6-13/h4-9H2,1-3H3,(H,16,17,18).
What are the key properties of 1-fluoro-2,3-dimethyl-3-morpholin-4-ylsulfonylpentane-2-sulfonic acid?
1-fluoro-2,3-dimethyl-3-morpholin-4-ylsulfonylpentane-2-sulfonic acid has a molecular weight of 347.43 g/mol, XLogP of 0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2,3-dimethyl-3-morpholin-4-ylsulfonylpentane-2-sulfonic acid is sourced from PubChem (CID 126656707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).