(4-methylphenyl) decane-1-sulfonate

C17H28O3S — CID 87380183

IUPAC(4-methylphenyl) decane-1-sulfonate
SMILESCCCCCCCCCCS(=O)(=O)Oc1ccc(C)cc1
InChIInChI=1S/C17H28O3S/c1-3-4-5-6-7-8-9-10-15-21(18,19)20-17-13-11-16(2)12-14-17/h11-14H,3-10,15H2,1-2H3
InChIKeyUICONWYWLSQCGU-UHFFFAOYSA-N
MW312.47 g/mol
LogP4.84
Rot. Bonds11

About (4-methylphenyl) decane-1-sulfonate

(4-methylphenyl) decane-1-sulfonate (PubChem CID 87380183) has the molecular formula C17H28O3S and a molecular weight of 312.47 g/mol. Its IUPAC name is (4-methylphenyl) decane-1-sulfonate.

Molecular Properties

Compound Name(4-methylphenyl) decane-1-sulfonate
PubChem CID87380183
Molecular FormulaC17H28O3S
Molecular Weight312.47 g/mol
Exact Mass312.18
IUPAC Name(4-methylphenyl) decane-1-sulfonate
SMILESCCCCCCCCCCS(=O)(=O)Oc1ccc(C)cc1
InChIInChI=1S/C17H28O3S/c1-3-4-5-6-7-8-9-10-15-21(18,19)20-17-13-11-16(2)12-14-17/h11-14H,3-10,15H2,1-2H3
InChIKeyUICONWYWLSQCGU-UHFFFAOYSA-N
XLogP4.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.47
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

phenyl dodecane-1-sulfonate;titanium
CID 174899934
phenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate
CID 87453116
[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate
CID 19763206
decane;1-methyl-4-(4-methylphenoxy)benzene;octane
CID 90840251
(3-hydroxy-5-methylphenyl) pentadecane-1-sulfonate
CID 101326896
sodium;hydride;oxirane;phenyl dodecane-1-sulfonate
CID 174794479
sodium;hydride;(4-nonylphenyl) propane-1-sulfonate
CID 175247982
(4-butylphenyl) 4-methylsulfonylbutane-1-sulfonate
CID 166272015
thiophen-3-yl pentane-1-sulfonate
CID 57118386
[3,5-bis(bromomethyl)phenyl] hexadecane-1-sulfonate
CID 10951922
[(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate
CID 87491610
[4-[4-decylsulfonyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] decane-1-sulfonate
CID 54398091

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) decane-1-sulfonate?
The IUPAC name of (4-methylphenyl) decane-1-sulfonate (CID 87380183) is (4-methylphenyl) decane-1-sulfonate.
What is the SMILES notation for (4-methylphenyl) decane-1-sulfonate?
The canonical SMILES for (4-methylphenyl) decane-1-sulfonate is CCCCCCCCCCS(=O)(=O)Oc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl) decane-1-sulfonate?
The InChIKey is UICONWYWLSQCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3S/c1-3-4-5-6-7-8-9-10-15-21(18,19)20-17-13-11-16(2)12-14-17/h11-14H,3-10,15H2,1-2H3.
What are the key properties of (4-methylphenyl) decane-1-sulfonate?
(4-methylphenyl) decane-1-sulfonate has a molecular weight of 312.47 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) decane-1-sulfonate is sourced from PubChem (CID 87380183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).