methyl 4-(3-methylsulfanylpropyl)benzenesulfonate

C11H16O3S2 — CID 141429729

IUPACmethyl 4-(3-methylsulfanylpropyl)benzenesulfonate
SMILESCOS(=O)(=O)c1ccc(CCCSC)cc1
InChIInChI=1S/C11H16O3S2/c1-14-16(12,13)11-7-5-10(6-8-11)4-3-9-15-2/h5-8H,3-4,9H2,1-2H3
InChIKeyMLVXSUHXEOYWQU-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.32
Rot. Bonds6

About methyl 4-(3-methylsulfanylpropyl)benzenesulfonate

methyl 4-(3-methylsulfanylpropyl)benzenesulfonate (PubChem CID 141429729) has the molecular formula C11H16O3S2 and a molecular weight of 260.38 g/mol. Its IUPAC name is methyl 4-(3-methylsulfanylpropyl)benzenesulfonate.

Molecular Properties

Compound Namemethyl 4-(3-methylsulfanylpropyl)benzenesulfonate
PubChem CID141429729
Molecular FormulaC11H16O3S2
Molecular Weight260.38 g/mol
Exact Mass260.05
IUPAC Namemethyl 4-(3-methylsulfanylpropyl)benzenesulfonate
SMILESCOS(=O)(=O)c1ccc(CCCSC)cc1
InChIInChI=1S/C11H16O3S2/c1-14-16(12,13)11-7-5-10(6-8-11)4-3-9-15-2/h5-8H,3-4,9H2,1-2H3
InChIKeyMLVXSUHXEOYWQU-UHFFFAOYSA-N
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-ethyl-3-methylsulfanyl-N-[2-(4-methylsulfonylphenyl)ethyl]propan-1-amine
CID 163766364
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-chlorosulfonylbenzenesulfonate
CID 87295190
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
butyl 4-hexadecylbenzenesulfonate
CID 57158675
methyl 4-tridecan-7-ylbenzenesulfonate
CID 14299440
methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
CID 159322206
2,3-dihydroxypropyl 4-butylbenzenesulfonate
CID 91105206
[4-(2-methoxyethyl)phenyl] 4-(3-chloropropyl)benzenesulfonate
CID 52847438
(triphenyl-λ4-sulfanyl) 4-butylbenzenesulfonate
CID 87459919
methyl 2-methylsulfanyl-4-propylbenzenesulfonate
CID 175409882

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methylsulfanylpropyl)benzenesulfonate?
The IUPAC name of methyl 4-(3-methylsulfanylpropyl)benzenesulfonate (CID 141429729) is methyl 4-(3-methylsulfanylpropyl)benzenesulfonate.
What is the SMILES notation for methyl 4-(3-methylsulfanylpropyl)benzenesulfonate?
The canonical SMILES for methyl 4-(3-methylsulfanylpropyl)benzenesulfonate is COS(=O)(=O)c1ccc(CCCSC)cc1.
What is the InChIKey of methyl 4-(3-methylsulfanylpropyl)benzenesulfonate?
The InChIKey is MLVXSUHXEOYWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S2/c1-14-16(12,13)11-7-5-10(6-8-11)4-3-9-15-2/h5-8H,3-4,9H2,1-2H3.
What are the key properties of methyl 4-(3-methylsulfanylpropyl)benzenesulfonate?
methyl 4-(3-methylsulfanylpropyl)benzenesulfonate has a molecular weight of 260.38 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methylsulfanylpropyl)benzenesulfonate is sourced from PubChem (CID 141429729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).