sodium;2-[1-(1,3-benzodioxol-5-yl)ethylsulfanyl]ethanesulfonic acid;hydride

C11H15NaO5S2 — CID 173350915

IUPACsodium;2-[1-(1,3-benzodioxol-5-yl)ethylsulfanyl]ethanesulfonic acid;hydride
SMILESCC(SCCS(=O)(=O)O)c1ccc2c(c1)OCO2.[H-].[Na+]
InChIInChI=1S/C11H14O5S2.Na.H/c1-8(17-4-5-18(12,13)14)9-2-3-10-11(6-9)16-7-15-10;;/h2-3,6,8H,4-5,7H2,1H3,(H,12,13,14);;/q;+1;-1
InChIKeyMZYHAYCIFQNCSP-UHFFFAOYSA-N
MW314.36 g/mol
LogP-0.79
Rot. Bonds5

About sodium;2-[1-(1,3-benzodioxol-5-yl)ethylsulfanyl]ethanesulfonic acid;hydride

sodium;2-[1-(1,3-benzodioxol-5-yl)ethylsulfanyl]ethanesulfonic acid;hydride (PubChem CID 173350915) has the molecular formula C11H15NaO5S2 and a molecular weight of 314.36 g/mol. Its IUPAC name is sodium;2-[1-(1,3-benzodioxol-5-yl)ethylsulfanyl]ethanesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;2-[1-(1,3-benzodioxol-5-yl)ethylsulfanyl]ethanesulfonic acid;hydride
PubChem CID173350915
Molecular FormulaC11H15NaO5S2
Molecular Weight314.36 g/mol
Exact Mass314.03
IUPAC Namesodium;2-[1-(1,3-benzodioxol-5-yl)ethylsulfanyl]ethanesulfonic acid;hydride
SMILESCC(SCCS(=O)(=O)O)c1ccc2c(c1)OCO2.[H-].[Na+]
InChIInChI=1S/C11H14O5S2.Na.H/c1-8(17-4-5-18(12,13)14)9-2-3-10-11(6-9)16-7-15-10;;/h2-3,6,8H,4-5,7H2,1H3,(H,12,13,14);;/q;+1;-1
InChIKeyMZYHAYCIFQNCSP-UHFFFAOYSA-N
XLogP-0.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
N-[1-(1,3-benzodioxol-5-yl)ethyl]butane-1-sulfonamide
CID 22773283
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
5-[(1S)-1-(trifluoromethylsulfanyl)ethyl]-1,3-benzodioxole
CID 125475568
N-[1-(1,3-benzodioxol-5-yl)ethyl]ethanesulfonamide
CID 22773282
ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
2-(1,3-benzodioxol-5-yl)-4-methylsulfonyl-3-oxopentanenitrile
CID 104519579
2-[2-amino-2-(1,3-benzodioxol-5-yl)ethyl]sulfanylpropan-1-ol
CID 113374038
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine
CID 64674417
3-(1,3-benzodioxol-5-yl)-3-(oxan-2-yloxy)propane-1-sulfonic acid
CID 90828925
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
CID 27459871

Frequently Asked Questions

What is the IUPAC name of sodium;2-[1-(1,3-benzodioxol-5-yl)ethylsulfanyl]ethanesulfonic acid;hydride?
The IUPAC name of sodium;2-[1-(1,3-benzodioxol-5-yl)ethylsulfanyl]ethanesulfonic acid;hydride (CID 173350915) is sodium;2-[1-(1,3-benzodioxol-5-yl)ethylsulfanyl]ethanesulfonic acid;hydride.
What is the SMILES notation for sodium;2-[1-(1,3-benzodioxol-5-yl)ethylsulfanyl]ethanesulfonic acid;hydride?
The canonical SMILES for sodium;2-[1-(1,3-benzodioxol-5-yl)ethylsulfanyl]ethanesulfonic acid;hydride is CC(SCCS(=O)(=O)O)c1ccc2c(c1)OCO2.[H-].[Na+].
What is the InChIKey of sodium;2-[1-(1,3-benzodioxol-5-yl)ethylsulfanyl]ethanesulfonic acid;hydride?
The InChIKey is MZYHAYCIFQNCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S2.Na.H/c1-8(17-4-5-18(12,13)14)9-2-3-10-11(6-9)16-7-15-10;;/h2-3,6,8H,4-5,7H2,1H3,(H,12,13,14);;/q;+1;-1.
What are the key properties of sodium;2-[1-(1,3-benzodioxol-5-yl)ethylsulfanyl]ethanesulfonic acid;hydride?
sodium;2-[1-(1,3-benzodioxol-5-yl)ethylsulfanyl]ethanesulfonic acid;hydride has a molecular weight of 314.36 g/mol, XLogP of -0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[1-(1,3-benzodioxol-5-yl)ethylsulfanyl]ethanesulfonic acid;hydride is sourced from PubChem (CID 173350915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).