5-methyl-5-phenoxysulfonylheptane-3-sulfonic acid

C14H22O6S2 — CID 89153425

IUPAC5-methyl-5-phenoxysulfonylheptane-3-sulfonic acid
SMILESCCC(CC(C)(CC)S(=O)(=O)Oc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C14H22O6S2/c1-4-13(21(15,16)17)11-14(3,5-2)22(18,19)20-12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3,(H,15,16,17)
InChIKeyBJHKKQFHNLHYSI-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.62
Rot. Bonds8

About 5-methyl-5-phenoxysulfonylheptane-3-sulfonic acid

5-methyl-5-phenoxysulfonylheptane-3-sulfonic acid (PubChem CID 89153425) has the molecular formula C14H22O6S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 5-methyl-5-phenoxysulfonylheptane-3-sulfonic acid.

Molecular Properties

Compound Name5-methyl-5-phenoxysulfonylheptane-3-sulfonic acid
PubChem CID89153425
Molecular FormulaC14H22O6S2
Molecular Weight350.46 g/mol
Exact Mass350.09
IUPAC Name5-methyl-5-phenoxysulfonylheptane-3-sulfonic acid
SMILESCCC(CC(C)(CC)S(=O)(=O)Oc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C14H22O6S2/c1-4-13(21(15,16)17)11-14(3,5-2)22(18,19)20-12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3,(H,15,16,17)
InChIKeyBJHKKQFHNLHYSI-UHFFFAOYSA-N
XLogP2.62
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-methyl-5-phenoxysulfonylheptane-3-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-phenoxysulfonylheptane-3-sulfonic acid?
The IUPAC name of 5-methyl-5-phenoxysulfonylheptane-3-sulfonic acid (CID 89153425) is 5-methyl-5-phenoxysulfonylheptane-3-sulfonic acid.
What is the SMILES notation for 5-methyl-5-phenoxysulfonylheptane-3-sulfonic acid?
The canonical SMILES for 5-methyl-5-phenoxysulfonylheptane-3-sulfonic acid is CCC(CC(C)(CC)S(=O)(=O)Oc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 5-methyl-5-phenoxysulfonylheptane-3-sulfonic acid?
The InChIKey is BJHKKQFHNLHYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6S2/c1-4-13(21(15,16)17)11-14(3,5-2)22(18,19)20-12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3,(H,15,16,17).
What are the key properties of 5-methyl-5-phenoxysulfonylheptane-3-sulfonic acid?
5-methyl-5-phenoxysulfonylheptane-3-sulfonic acid has a molecular weight of 350.46 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-phenoxysulfonylheptane-3-sulfonic acid is sourced from PubChem (CID 89153425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).