[dimethyl-[4-(oxolan-2-yl)butyl]-λ4-sulfanyl] 4-methylbenzenesulfonate

C17H28O4S2 — CID 12961736

IUPAC[dimethyl-[4-(oxolan-2-yl)butyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OS(C)(C)CCCCC2CCCO2)cc1
InChIInChI=1S/C17H28O4S2/c1-15-9-11-17(12-10-15)23(18,19)21-22(2,3)14-5-4-7-16-8-6-13-20-16/h9-12,16H,4-8,13-14H2,1-3H3
InChIKeyASNMEKILCFQCCK-UHFFFAOYSA-N
MW360.54 g/mol
LogP4.03
Rot. Bonds8

About [dimethyl-[4-(oxolan-2-yl)butyl]-λ4-sulfanyl] 4-methylbenzenesulfonate

[dimethyl-[4-(oxolan-2-yl)butyl]-λ4-sulfanyl] 4-methylbenzenesulfonate (PubChem CID 12961736) has the molecular formula C17H28O4S2 and a molecular weight of 360.54 g/mol. Its IUPAC name is [dimethyl-[4-(oxolan-2-yl)butyl]-λ4-sulfanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[dimethyl-[4-(oxolan-2-yl)butyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
PubChem CID12961736
Molecular FormulaC17H28O4S2
Molecular Weight360.54 g/mol
Exact Mass360.14
IUPAC Name[dimethyl-[4-(oxolan-2-yl)butyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OS(C)(C)CCCCC2CCCO2)cc1
InChIInChI=1S/C17H28O4S2/c1-15-9-11-17(12-10-15)23(18,19)21-22(2,3)14-5-4-7-16-8-6-13-20-16/h9-12,16H,4-8,13-14H2,1-3H3
InChIKeyASNMEKILCFQCCK-UHFFFAOYSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [dimethyl-[4-(oxolan-2-yl)butyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
The IUPAC name of [dimethyl-[4-(oxolan-2-yl)butyl]-λ4-sulfanyl] 4-methylbenzenesulfonate (CID 12961736) is [dimethyl-[4-(oxolan-2-yl)butyl]-λ4-sulfanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [dimethyl-[4-(oxolan-2-yl)butyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [dimethyl-[4-(oxolan-2-yl)butyl]-λ4-sulfanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OS(C)(C)CCCCC2CCCO2)cc1.
What is the InChIKey of [dimethyl-[4-(oxolan-2-yl)butyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
The InChIKey is ASNMEKILCFQCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4S2/c1-15-9-11-17(12-10-15)23(18,19)21-22(2,3)14-5-4-7-16-8-6-13-20-16/h9-12,16H,4-8,13-14H2,1-3H3.
What are the key properties of [dimethyl-[4-(oxolan-2-yl)butyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
[dimethyl-[4-(oxolan-2-yl)butyl]-λ4-sulfanyl] 4-methylbenzenesulfonate has a molecular weight of 360.54 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl-[4-(oxolan-2-yl)butyl]-λ4-sulfanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 12961736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).