CID 172823664

C8H13NNaO3S — CID 172823664

IUPAC—
SMILESCCCS(=O)(=O)[O-].[Na].c1cc[nH+]cc1
InChIInChI=1S/C5H5N.C3H8O3S.Na/c1-2-4-6-5-3-1;1-2-3-7(4,5)6;/h1-5H;2-3H2,1H3,(H,4,5,6);
InChIKeyUOIBDPBAZXAMJP-UHFFFAOYSA-N
MW226.25 g/mol
LogP0.06
Rot. Bonds2

About CID 172823664

CID 172823664 (PubChem CID 172823664) has the molecular formula C8H13NNaO3S and a molecular weight of 226.25 g/mol.

Molecular Properties

Compound NameCID 172823664
PubChem CID172823664
Molecular FormulaC8H13NNaO3S
Molecular Weight226.25 g/mol
Exact Mass226.05
IUPAC Name—
SMILESCCCS(=O)(=O)[O-].[Na].c1cc[nH+]cc1
InChIInChI=1S/C5H5N.C3H8O3S.Na/c1-2-4-6-5-3-1;1-2-3-7(4,5)6;/h1-5H;2-3H2,1H3,(H,4,5,6);
InChIKeyUOIBDPBAZXAMJP-UHFFFAOYSA-N
XLogP0.06
TPSA71.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexane-1-sulfonate;pyridin-1-ium
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decane-1-sulfonate;pyridin-1-ium
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lithium propane-1-sulfonate
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cerium(3+);tris(propane-1-sulfonate)
CID 159815250
potassium propane-1-sulfonate
CID 23693600
8-fluorooctane-1-sulfonate;pyridin-1-ium
CID 122481072
sodium;benzene;dodecane-1-sulfonate
CID 87709853
sodium;methanethiol;propane-1-sulfonate
CID 175220248
pyridin-1-ium;7,7,7-trifluoroheptane-1-sulfonate
CID 134206718
pyridin-1-ium;9,9,9-trifluorononane-1-sulfonate
CID 134207498
2-(2-methylprop-2-enoyloxy)ethanesulfonate;pyridin-1-ium
CID 87218095
benzyl(dimethyl)azanium;propane-1-sulfonate
CID 22217691

Frequently Asked Questions

What is the IUPAC name of CID 172823664?
The IUPAC name of CID 172823664 (CID 172823664) is not available.
What is the SMILES notation for CID 172823664?
The canonical SMILES for CID 172823664 is CCCS(=O)(=O)[O-].[Na].c1cc[nH+]cc1.
What is the InChIKey of CID 172823664?
The InChIKey is UOIBDPBAZXAMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.C3H8O3S.Na/c1-2-4-6-5-3-1;1-2-3-7(4,5)6;/h1-5H;2-3H2,1H3,(H,4,5,6);.
What are the key properties of CID 172823664?
CID 172823664 has a molecular weight of 226.25 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172823664 is sourced from PubChem (CID 172823664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).