sodium;3-ethylpentane-3-sulfonic acid;hydride

C7H17NaO3S — CID 173432345

IUPACsodium;3-ethylpentane-3-sulfonic acid;hydride
SMILESCCC(CC)(CC)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C7H16O3S.Na.H/c1-4-7(5-2,6-3)11(8,9)10;;/h4-6H2,1-3H3,(H,8,9,10);;/q;+1;-1
InChIKeyYRKIYCJSXSIHEG-UHFFFAOYSA-N
MW204.27 g/mol
LogP-1.04
Rot. Bonds4

About sodium;3-ethylpentane-3-sulfonic acid;hydride

sodium;3-ethylpentane-3-sulfonic acid;hydride (PubChem CID 173432345) has the molecular formula C7H17NaO3S and a molecular weight of 204.27 g/mol. Its IUPAC name is sodium;3-ethylpentane-3-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;3-ethylpentane-3-sulfonic acid;hydride
PubChem CID173432345
Molecular FormulaC7H17NaO3S
Molecular Weight204.27 g/mol
Exact Mass204.08
IUPAC Namesodium;3-ethylpentane-3-sulfonic acid;hydride
SMILESCCC(CC)(CC)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C7H16O3S.Na.H/c1-4-7(5-2,6-3)11(8,9)10;;/h4-6H2,1-3H3,(H,8,9,10);;/q;+1;-1
InChIKeyYRKIYCJSXSIHEG-UHFFFAOYSA-N
XLogP-1.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethylpentane-3-sulfonic acid
CID 20540424
3-(phosphonomethyl)pentane-3-sulfonic acid
CID 88642729
1-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]butane-2-sulfonic acid
CID 87757557
sodium;ethanethiol;hydride;sulfuric acid
CID 173063169
1,1-diaminopropane-1-sulfonic acid
CID 87299428
copper;1-hydroxypropane-1,1-disulfonic acid
CID 174846958
21-undecyltritetracontane-21-sulfonic acid
CID 175161908
ethanesulfonic acid;2-methylpropane-2-sulfonic acid
CID 88898016
tributylborane;trifluoromethanesulfonic acid
CID 19887929
sodium;hydride;3-(3-sulfohex-4-yn-3-yloxy)hex-4-yne-3-sulfonic acid
CID 175221550
4,6-dipropylnonane-5,5-disulfonic acid
CID 89439471
3-formylpentane-3-sulfonic acid
CID 174571660

Frequently Asked Questions

What is the IUPAC name of sodium;3-ethylpentane-3-sulfonic acid;hydride?
The IUPAC name of sodium;3-ethylpentane-3-sulfonic acid;hydride (CID 173432345) is sodium;3-ethylpentane-3-sulfonic acid;hydride.
What is the SMILES notation for sodium;3-ethylpentane-3-sulfonic acid;hydride?
The canonical SMILES for sodium;3-ethylpentane-3-sulfonic acid;hydride is CCC(CC)(CC)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;3-ethylpentane-3-sulfonic acid;hydride?
The InChIKey is YRKIYCJSXSIHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S.Na.H/c1-4-7(5-2,6-3)11(8,9)10;;/h4-6H2,1-3H3,(H,8,9,10);;/q;+1;-1.
What are the key properties of sodium;3-ethylpentane-3-sulfonic acid;hydride?
sodium;3-ethylpentane-3-sulfonic acid;hydride has a molecular weight of 204.27 g/mol, XLogP of -1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-ethylpentane-3-sulfonic acid;hydride is sourced from PubChem (CID 173432345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).