(4-butylphenyl) 4-methylsulfonylbutane-1-sulfonate

C15H24O5S2 — CID 166272015

IUPAC(4-butylphenyl) 4-methylsulfonylbutane-1-sulfonate
SMILESCCCCc1ccc(OS(=O)(=O)CCCCS(C)(=O)=O)cc1
InChIInChI=1S/C15H24O5S2/c1-3-4-7-14-8-10-15(11-9-14)20-22(18,19)13-6-5-12-21(2,16)17/h8-11H,3-7,12-13H2,1-2H3
InChIKeyVOOPQMJJDXVNLM-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.56
Rot. Bonds10

About (4-butylphenyl) 4-methylsulfonylbutane-1-sulfonate

(4-butylphenyl) 4-methylsulfonylbutane-1-sulfonate (PubChem CID 166272015) has the molecular formula C15H24O5S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (4-butylphenyl) 4-methylsulfonylbutane-1-sulfonate.

Molecular Properties

Compound Name(4-butylphenyl) 4-methylsulfonylbutane-1-sulfonate
PubChem CID166272015
Molecular FormulaC15H24O5S2
Molecular Weight348.49 g/mol
Exact Mass348.11
IUPAC Name(4-butylphenyl) 4-methylsulfonylbutane-1-sulfonate
SMILESCCCCc1ccc(OS(=O)(=O)CCCCS(C)(=O)=O)cc1
InChIInChI=1S/C15H24O5S2/c1-3-4-7-14-8-10-15(11-9-14)20-22(18,19)13-6-5-12-21(2,16)17/h8-11H,3-7,12-13H2,1-2H3
InChIKeyVOOPQMJJDXVNLM-UHFFFAOYSA-N
XLogP2.56
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;(4-nonylphenyl) propane-1-sulfonate
CID 175247982
(4-butylphenyl) sulfate
CID 59815367
(4-methylphenyl) decane-1-sulfonate
CID 87380183
bis(4-pentylphenyl) sulfate
CID 69378529
[4-[2-(2-methoxyphenoxy)ethyl]phenyl] butane-1-sulfonate
CID 141221601
phenyl dodecane-1-sulfonate;titanium
CID 174899934
(4-hexadecylphenyl) sulfamate
CID 10596981
(4-nonylphenyl) hydrogen sulfate
CID 18186063
(4-butylphenyl) 4-methylbenzenesulfonate
CID 122468258
thiophen-3-yl pentane-1-sulfonate
CID 57118386
[4-(6-phenylhexoxy)phenyl] propane-1-sulfonate
CID 22073315
6-(4-butylphenoxy)hexane-1-sulfonyl chloride
CID 115493524

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl) 4-methylsulfonylbutane-1-sulfonate?
The IUPAC name of (4-butylphenyl) 4-methylsulfonylbutane-1-sulfonate (CID 166272015) is (4-butylphenyl) 4-methylsulfonylbutane-1-sulfonate.
What is the SMILES notation for (4-butylphenyl) 4-methylsulfonylbutane-1-sulfonate?
The canonical SMILES for (4-butylphenyl) 4-methylsulfonylbutane-1-sulfonate is CCCCc1ccc(OS(=O)(=O)CCCCS(C)(=O)=O)cc1.
What is the InChIKey of (4-butylphenyl) 4-methylsulfonylbutane-1-sulfonate?
The InChIKey is VOOPQMJJDXVNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5S2/c1-3-4-7-14-8-10-15(11-9-14)20-22(18,19)13-6-5-12-21(2,16)17/h8-11H,3-7,12-13H2,1-2H3.
What are the key properties of (4-butylphenyl) 4-methylsulfonylbutane-1-sulfonate?
(4-butylphenyl) 4-methylsulfonylbutane-1-sulfonate has a molecular weight of 348.49 g/mol, XLogP of 2.56, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl) 4-methylsulfonylbutane-1-sulfonate is sourced from PubChem (CID 166272015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).