azane;propyl pentane-2-sulfonate

C8H21NO3S — CID 174806625

IUPACazane;propyl pentane-2-sulfonate
SMILESCCCOS(=O)(=O)C(C)CCC.N
InChIInChI=1S/C8H18O3S.H3N/c1-4-6-8(3)12(9,10)11-7-5-2;/h8H,4-7H2,1-3H3;1H3
InChIKeyDNRMGSKJJMCYBB-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.09
Rot. Bonds6

About azane;propyl pentane-2-sulfonate

azane;propyl pentane-2-sulfonate (PubChem CID 174806625) has the molecular formula C8H21NO3S and a molecular weight of 211.33 g/mol. Its IUPAC name is azane;propyl pentane-2-sulfonate.

Molecular Properties

Compound Nameazane;propyl pentane-2-sulfonate
PubChem CID174806625
Molecular FormulaC8H21NO3S
Molecular Weight211.33 g/mol
Exact Mass211.12
IUPAC Nameazane;propyl pentane-2-sulfonate
SMILESCCCOS(=O)(=O)C(C)CCC.N
InChIInChI=1S/C8H18O3S.H3N/c1-4-6-8(3)12(9,10)11-7-5-2;/h8H,4-7H2,1-3H3;1H3
InChIKeyDNRMGSKJJMCYBB-UHFFFAOYSA-N
XLogP2.09
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl propane-2-sulfonate
CID 19702370
4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate
CID 98566307
sodium;hydride;propyl 1-aminododecane-1-sulfonate
CID 174664217
1-ethoxysulfonylsulfonyloxypropane
CID 90767531
pentan-2-ylsulfonyl ethaneperoxoate
CID 154179834
1-O-methyl 1-O'-propyl propane-1,1-disulfonate
CID 174850262
pentan-2-ylsulfonyl prop-2-eneperoxoate
CID 174467362
1-O-(1-methylsulfonylethyl) 4-O-(1-propoxysulfonylethyl) butane-1,4-disulfonate
CID 122600070
1-O-(1-methylsulfonylethyl) 5-O-(1-propoxysulfonylethyl) pentane-1,5-disulfonate
CID 122600077
propyl hydrogen sulfate;hydrate
CID 88639002
sodium;hydride;propyl 1-(prop-2-enoylamino)ethanesulfonate
CID 175477829
azane;methyl 4-hydroxybutane-2-sulfonate
CID 174689205

Frequently Asked Questions

What is the IUPAC name of azane;propyl pentane-2-sulfonate?
The IUPAC name of azane;propyl pentane-2-sulfonate (CID 174806625) is azane;propyl pentane-2-sulfonate.
What is the SMILES notation for azane;propyl pentane-2-sulfonate?
The canonical SMILES for azane;propyl pentane-2-sulfonate is CCCOS(=O)(=O)C(C)CCC.N.
What is the InChIKey of azane;propyl pentane-2-sulfonate?
The InChIKey is DNRMGSKJJMCYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S.H3N/c1-4-6-8(3)12(9,10)11-7-5-2;/h8H,4-7H2,1-3H3;1H3.
What are the key properties of azane;propyl pentane-2-sulfonate?
azane;propyl pentane-2-sulfonate has a molecular weight of 211.33 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;propyl pentane-2-sulfonate is sourced from PubChem (CID 174806625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).