4,4-difluoro-3-methyl-5-morpholin-4-ylsulfonylheptane-3-sulfonic acid

C12H23F2NO6S2 — CID 89233419

IUPAC4,4-difluoro-3-methyl-5-morpholin-4-ylsulfonylheptane-3-sulfonic acid
SMILESCCC(C(F)(F)C(C)(CC)S(=O)(=O)O)S(=O)(=O)N1CCOCC1
InChIInChI=1S/C12H23F2NO6S2/c1-4-10(22(16,17)15-6-8-21-9-7-15)12(13,14)11(3,5-2)23(18,19)20/h10H,4-9H2,1-3H3,(H,18,19,20)
InChIKeyLSRHZEFHSPJCIC-UHFFFAOYSA-N
MW379.45 g/mol
LogP1.12
Rot. Bonds7

About 4,4-difluoro-3-methyl-5-morpholin-4-ylsulfonylheptane-3-sulfonic acid

4,4-difluoro-3-methyl-5-morpholin-4-ylsulfonylheptane-3-sulfonic acid (PubChem CID 89233419) has the molecular formula C12H23F2NO6S2 and a molecular weight of 379.45 g/mol. Its IUPAC name is 4,4-difluoro-3-methyl-5-morpholin-4-ylsulfonylheptane-3-sulfonic acid.

Molecular Properties

Compound Name4,4-difluoro-3-methyl-5-morpholin-4-ylsulfonylheptane-3-sulfonic acid
PubChem CID89233419
Molecular FormulaC12H23F2NO6S2
Molecular Weight379.45 g/mol
Exact Mass379.09
IUPAC Name4,4-difluoro-3-methyl-5-morpholin-4-ylsulfonylheptane-3-sulfonic acid
SMILESCCC(C(F)(F)C(C)(CC)S(=O)(=O)O)S(=O)(=O)N1CCOCC1
InChIInChI=1S/C12H23F2NO6S2/c1-4-10(22(16,17)15-6-8-21-9-7-15)12(13,14)11(3,5-2)23(18,19)20/h10H,4-9H2,1-3H3,(H,18,19,20)
InChIKeyLSRHZEFHSPJCIC-UHFFFAOYSA-N
XLogP1.12
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 51.12
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

5-(azocan-1-ylsulfonyl)-4,4-difluoro-5-methylheptane-3-sulfonic acid
CID 89153481
1-fluoro-2,3-dimethyl-3-morpholin-4-ylsulfonylpentane-2-sulfonic acid
CID 126656707
2-morpholin-4-ylsulfonylpropane-2-sulfonic acid
CID 126656739
3-morpholin-4-ylpentane-3-sulfonic acid
CID 141453973
ethane;ethanesulfonic acid;morpholine-4-sulfonic acid
CID 175108255
N-(2-bromo-2-morpholin-4-ylsulfonylethyl)-2-methylpropan-2-amine
CID 15914536
N-[(2S)-butan-2-yl]morpholine-4-sulfonamide
CID 95135939
4-(2-methylpentan-2-ylsulfonyl)morpholine
CID 138601822
4-methylmorpholine;sulfuric acid
CID 146295231
(2S)-2-methyl-3-morpholin-4-ylsulfonylpropanoic acid
CID 42035723
1,1,2,2,2-pentafluoro-N-methyl-N-(2-morpholin-4-ylethyl)ethanesulfonamide
CID 58855518
4-propylsulfonyl-1,4-oxazepane
CID 62067172

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-methyl-5-morpholin-4-ylsulfonylheptane-3-sulfonic acid?
The IUPAC name of 4,4-difluoro-3-methyl-5-morpholin-4-ylsulfonylheptane-3-sulfonic acid (CID 89233419) is 4,4-difluoro-3-methyl-5-morpholin-4-ylsulfonylheptane-3-sulfonic acid.
What is the SMILES notation for 4,4-difluoro-3-methyl-5-morpholin-4-ylsulfonylheptane-3-sulfonic acid?
The canonical SMILES for 4,4-difluoro-3-methyl-5-morpholin-4-ylsulfonylheptane-3-sulfonic acid is CCC(C(F)(F)C(C)(CC)S(=O)(=O)O)S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4,4-difluoro-3-methyl-5-morpholin-4-ylsulfonylheptane-3-sulfonic acid?
The InChIKey is LSRHZEFHSPJCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2NO6S2/c1-4-10(22(16,17)15-6-8-21-9-7-15)12(13,14)11(3,5-2)23(18,19)20/h10H,4-9H2,1-3H3,(H,18,19,20).
What are the key properties of 4,4-difluoro-3-methyl-5-morpholin-4-ylsulfonylheptane-3-sulfonic acid?
4,4-difluoro-3-methyl-5-morpholin-4-ylsulfonylheptane-3-sulfonic acid has a molecular weight of 379.45 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-methyl-5-morpholin-4-ylsulfonylheptane-3-sulfonic acid is sourced from PubChem (CID 89233419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).