4-(azepan-1-yl-methylidene-oxo-λ6-sulfanyl)-3,3-difluoro-2,4-dimethylpentane-2-sulfonic acid

C14H27F2NO4S2 — CID 91512148

IUPAC4-(azepan-1-yl-methylidene-oxo-λ6-sulfanyl)-3,3-difluoro-2,4-dimethylpentane-2-sulfonic acid
SMILESC=S(=O)(N1CCCCCC1)C(C)(C)C(F)(F)C(C)(C)S(=O)(=O)O
InChIInChI=1S/C14H27F2NO4S2/c1-12(2,14(15,16)13(3,4)23(19,20)21)22(5,18)17-10-8-6-7-9-11-17/h5-11H2,1-4H3,(H,19,20,21)
InChIKeyGBXKLHPZJLDLCN-UHFFFAOYSA-N
MW375.50 g/mol
LogP2.57
Rot. Bonds5

About 4-(azepan-1-yl-methylidene-oxo-λ6-sulfanyl)-3,3-difluoro-2,4-dimethylpentane-2-sulfonic acid

4-(azepan-1-yl-methylidene-oxo-λ6-sulfanyl)-3,3-difluoro-2,4-dimethylpentane-2-sulfonic acid (PubChem CID 91512148) has the molecular formula C14H27F2NO4S2 and a molecular weight of 375.50 g/mol. Its IUPAC name is 4-(azepan-1-yl-methylidene-oxo-λ6-sulfanyl)-3,3-difluoro-2,4-dimethylpentane-2-sulfonic acid.

Molecular Properties

Compound Name4-(azepan-1-yl-methylidene-oxo-λ6-sulfanyl)-3,3-difluoro-2,4-dimethylpentane-2-sulfonic acid
PubChem CID91512148
Molecular FormulaC14H27F2NO4S2
Molecular Weight375.50 g/mol
Exact Mass375.13
IUPAC Name4-(azepan-1-yl-methylidene-oxo-λ6-sulfanyl)-3,3-difluoro-2,4-dimethylpentane-2-sulfonic acid
SMILESC=S(=O)(N1CCCCCC1)C(C)(C)C(F)(F)C(C)(C)S(=O)(=O)O
InChIInChI=1S/C14H27F2NO4S2/c1-12(2,14(15,16)13(3,4)23(19,20)21)22(5,18)17-10-8-6-7-9-11-17/h5-11H2,1-4H3,(H,19,20,21)
InChIKeyGBXKLHPZJLDLCN-UHFFFAOYSA-N
XLogP2.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl-methylidene-oxo-λ6-sulfanyl)-3,3-difluoro-2,4-dimethylpentane-2-sulfonic acid?
The IUPAC name of 4-(azepan-1-yl-methylidene-oxo-λ6-sulfanyl)-3,3-difluoro-2,4-dimethylpentane-2-sulfonic acid (CID 91512148) is 4-(azepan-1-yl-methylidene-oxo-λ6-sulfanyl)-3,3-difluoro-2,4-dimethylpentane-2-sulfonic acid.
What is the SMILES notation for 4-(azepan-1-yl-methylidene-oxo-λ6-sulfanyl)-3,3-difluoro-2,4-dimethylpentane-2-sulfonic acid?
The canonical SMILES for 4-(azepan-1-yl-methylidene-oxo-λ6-sulfanyl)-3,3-difluoro-2,4-dimethylpentane-2-sulfonic acid is C=S(=O)(N1CCCCCC1)C(C)(C)C(F)(F)C(C)(C)S(=O)(=O)O.
What is the InChIKey of 4-(azepan-1-yl-methylidene-oxo-λ6-sulfanyl)-3,3-difluoro-2,4-dimethylpentane-2-sulfonic acid?
The InChIKey is GBXKLHPZJLDLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F2NO4S2/c1-12(2,14(15,16)13(3,4)23(19,20)21)22(5,18)17-10-8-6-7-9-11-17/h5-11H2,1-4H3,(H,19,20,21).
What are the key properties of 4-(azepan-1-yl-methylidene-oxo-λ6-sulfanyl)-3,3-difluoro-2,4-dimethylpentane-2-sulfonic acid?
4-(azepan-1-yl-methylidene-oxo-λ6-sulfanyl)-3,3-difluoro-2,4-dimethylpentane-2-sulfonic acid has a molecular weight of 375.50 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl-methylidene-oxo-λ6-sulfanyl)-3,3-difluoro-2,4-dimethylpentane-2-sulfonic acid is sourced from PubChem (CID 91512148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).