butane-1-sulfonate;tert-butyl-methyl-(2-oxoheptyl)sulfanium

C16H34O4S2 — CID 18547913

IUPACbutane-1-sulfonate;tert-butyl-methyl-(2-oxoheptyl)sulfanium
SMILESCCCCCC(=O)C[S+](C)C(C)(C)C.CCCCS(=O)(=O)[O-]
InChIInChI=1S/C12H25OS.C4H10O3S/c1-6-7-8-9-11(13)10-14(5)12(2,3)4;1-2-3-4-8(5,6)7/h6-10H2,1-5H3;2-4H2,1H3,(H,5,6,7)/q+1;/p-1
InChIKeyVBTODAOHSSBSJF-UHFFFAOYSA-M
MW354.58 g/mol
LogP3.51
Rot. Bonds9

About butane-1-sulfonate;tert-butyl-methyl-(2-oxoheptyl)sulfanium

butane-1-sulfonate;tert-butyl-methyl-(2-oxoheptyl)sulfanium (PubChem CID 18547913) has the molecular formula C16H34O4S2 and a molecular weight of 354.58 g/mol. Its IUPAC name is butane-1-sulfonate;tert-butyl-methyl-(2-oxoheptyl)sulfanium.

Molecular Properties

Compound Namebutane-1-sulfonate;tert-butyl-methyl-(2-oxoheptyl)sulfanium
PubChem CID18547913
Molecular FormulaC16H34O4S2
Molecular Weight354.58 g/mol
Exact Mass354.19
IUPAC Namebutane-1-sulfonate;tert-butyl-methyl-(2-oxoheptyl)sulfanium
SMILESCCCCCC(=O)C[S+](C)C(C)(C)C.CCCCS(=O)(=O)[O-]
InChIInChI=1S/C12H25OS.C4H10O3S/c1-6-7-8-9-11(13)10-14(5)12(2,3)4;1-2-3-4-8(5,6)7/h6-10H2,1-5H3;2-4H2,1H3,(H,5,6,7)/q+1;/p-1
InChIKeyVBTODAOHSSBSJF-UHFFFAOYSA-M
XLogP3.51
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.58
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

butane-1-sulfonate;diethyl(2-oxoheptyl)sulfanium
CID 18547838
tert-butyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18547998
lithium butane-1-sulfonate
CID 23684871
aluminum tris(butane-1-sulfonate)
CID 158588198
butane-1-sulfonate;2-oxopropyl-di(propan-2-yl)sulfanium
CID 18547703
tert-butyl-methyl-(2-oxobutyl)sulfanium
CID 18547553
4-octanoyloxybutane-1-sulfonate
CID 140615813
2-(2-oxotridecylamino)ethanesulfonate
CID 18364665
sodium 3-oxoicos-11-ene-1-sulfonate
CID 173441530
silver decane-1-sulfonate
CID 18615614
CID 21277428
CID 21277428
silver pentadecane-1-sulfonate
CID 102573896

Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonate;tert-butyl-methyl-(2-oxoheptyl)sulfanium?
The IUPAC name of butane-1-sulfonate;tert-butyl-methyl-(2-oxoheptyl)sulfanium (CID 18547913) is butane-1-sulfonate;tert-butyl-methyl-(2-oxoheptyl)sulfanium.
What is the SMILES notation for butane-1-sulfonate;tert-butyl-methyl-(2-oxoheptyl)sulfanium?
The canonical SMILES for butane-1-sulfonate;tert-butyl-methyl-(2-oxoheptyl)sulfanium is CCCCCC(=O)C[S+](C)C(C)(C)C.CCCCS(=O)(=O)[O-].
What is the InChIKey of butane-1-sulfonate;tert-butyl-methyl-(2-oxoheptyl)sulfanium?
The InChIKey is VBTODAOHSSBSJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H25OS.C4H10O3S/c1-6-7-8-9-11(13)10-14(5)12(2,3)4;1-2-3-4-8(5,6)7/h6-10H2,1-5H3;2-4H2,1H3,(H,5,6,7)/q+1;/p-1.
What are the key properties of butane-1-sulfonate;tert-butyl-methyl-(2-oxoheptyl)sulfanium?
butane-1-sulfonate;tert-butyl-methyl-(2-oxoheptyl)sulfanium has a molecular weight of 354.58 g/mol, XLogP of 3.51, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonate;tert-butyl-methyl-(2-oxoheptyl)sulfanium is sourced from PubChem (CID 18547913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).