4-(4-methylsulfanylperoxyphenoxy)butane-1-sulfonic acid

C11H16O6S2 — CID 58914102

IUPAC4-(4-methylsulfanylperoxyphenoxy)butane-1-sulfonic acid
SMILESCSOOc1ccc(OCCCCS(=O)(=O)O)cc1
InChIInChI=1S/C11H16O6S2/c1-18-17-16-11-6-4-10(5-7-11)15-8-2-3-9-19(12,13)14/h4-7H,2-3,8-9H2,1H3,(H,12,13,14)
InChIKeyFPPYXOCFSRRGQN-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.32
Rot. Bonds9

About 4-(4-methylsulfanylperoxyphenoxy)butane-1-sulfonic acid

4-(4-methylsulfanylperoxyphenoxy)butane-1-sulfonic acid (PubChem CID 58914102) has the molecular formula C11H16O6S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-(4-methylsulfanylperoxyphenoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(4-methylsulfanylperoxyphenoxy)butane-1-sulfonic acid
PubChem CID58914102
Molecular FormulaC11H16O6S2
Molecular Weight308.38 g/mol
Exact Mass308.04
IUPAC Name4-(4-methylsulfanylperoxyphenoxy)butane-1-sulfonic acid
SMILESCSOOc1ccc(OCCCCS(=O)(=O)O)cc1
InChIInChI=1S/C11H16O6S2/c1-18-17-16-11-6-4-10(5-7-11)15-8-2-3-9-19(12,13)14/h4-7H,2-3,8-9H2,1H3,(H,12,13,14)
InChIKeyFPPYXOCFSRRGQN-UHFFFAOYSA-N
XLogP2.32
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylsulfanylperoxypyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 140687182
4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
CID 173443474
10-phenoxydecane-1-sulfonic acid
CID 58984193
but-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid
CID 142364186
ethane;3-(4-methylphenoxy)propane-1-sulfonic acid
CID 144670008
3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 58983737
4-[1,3-bis(4-methylphenoxy)propan-2-yloxy]butane-1-sulfonic acid
CID 58743760
3-(4-butan-2-ylsulfanylphenoxy)propane-1-sulfonic acid
CID 54405286
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
CID 161490776
4-(3,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315255
4-(4-ethoxyphenoxy)butane-1-sulfonyl fluoride
CID 165453434

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylperoxyphenoxy)butane-1-sulfonic acid?
The IUPAC name of 4-(4-methylsulfanylperoxyphenoxy)butane-1-sulfonic acid (CID 58914102) is 4-(4-methylsulfanylperoxyphenoxy)butane-1-sulfonic acid.
What is the SMILES notation for 4-(4-methylsulfanylperoxyphenoxy)butane-1-sulfonic acid?
The canonical SMILES for 4-(4-methylsulfanylperoxyphenoxy)butane-1-sulfonic acid is CSOOc1ccc(OCCCCS(=O)(=O)O)cc1.
What is the InChIKey of 4-(4-methylsulfanylperoxyphenoxy)butane-1-sulfonic acid?
The InChIKey is FPPYXOCFSRRGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6S2/c1-18-17-16-11-6-4-10(5-7-11)15-8-2-3-9-19(12,13)14/h4-7H,2-3,8-9H2,1H3,(H,12,13,14).
What are the key properties of 4-(4-methylsulfanylperoxyphenoxy)butane-1-sulfonic acid?
4-(4-methylsulfanylperoxyphenoxy)butane-1-sulfonic acid has a molecular weight of 308.38 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylperoxyphenoxy)butane-1-sulfonic acid is sourced from PubChem (CID 58914102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).