sodium;benzenesulfonate;3-prop-2-enoxypropane-1,2-diol

C12H17NaO6S — CID 87917141

IUPACsodium;benzenesulfonate;3-prop-2-enoxypropane-1,2-diol
SMILESC=CCOCC(O)CO.O=S(=O)([O-])c1ccccc1.[Na+]
InChIInChI=1S/C6H6O3S.C6H12O3.Na/c7-10(8,9)6-4-2-1-3-5-6;1-2-3-9-5-6(8)4-7;/h1-5H,(H,7,8,9);2,6-8H,1,3-5H2;/q;;+1/p-1
InChIKeySYAZMZUEPFMPHJ-UHFFFAOYSA-M
MW312.32 g/mol
LogP-2.86
Rot. Bonds6

About sodium;benzenesulfonate;3-prop-2-enoxypropane-1,2-diol

sodium;benzenesulfonate;3-prop-2-enoxypropane-1,2-diol (PubChem CID 87917141) has the molecular formula C12H17NaO6S and a molecular weight of 312.32 g/mol. Its IUPAC name is sodium;benzenesulfonate;3-prop-2-enoxypropane-1,2-diol.

Molecular Properties

Compound Namesodium;benzenesulfonate;3-prop-2-enoxypropane-1,2-diol
PubChem CID87917141
Molecular FormulaC12H17NaO6S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC Namesodium;benzenesulfonate;3-prop-2-enoxypropane-1,2-diol
SMILESC=CCOCC(O)CO.O=S(=O)([O-])c1ccccc1.[Na+]
InChIInChI=1S/C6H6O3S.C6H12O3.Na/c7-10(8,9)6-4-2-1-3-5-6;1-2-3-9-5-6(8)4-7;/h1-5H,(H,7,8,9);2,6-8H,1,3-5H2;/q;;+1/p-1
InChIKeySYAZMZUEPFMPHJ-UHFFFAOYSA-M
XLogP-2.86
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 5-2.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;benzenesulfonate;3-prop-2-enoxypropane-1,2-diol?
The IUPAC name of sodium;benzenesulfonate;3-prop-2-enoxypropane-1,2-diol (CID 87917141) is sodium;benzenesulfonate;3-prop-2-enoxypropane-1,2-diol.
What is the SMILES notation for sodium;benzenesulfonate;3-prop-2-enoxypropane-1,2-diol?
The canonical SMILES for sodium;benzenesulfonate;3-prop-2-enoxypropane-1,2-diol is C=CCOCC(O)CO.O=S(=O)([O-])c1ccccc1.[Na+].
What is the InChIKey of sodium;benzenesulfonate;3-prop-2-enoxypropane-1,2-diol?
The InChIKey is SYAZMZUEPFMPHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O3S.C6H12O3.Na/c7-10(8,9)6-4-2-1-3-5-6;1-2-3-9-5-6(8)4-7;/h1-5H,(H,7,8,9);2,6-8H,1,3-5H2;/q;;+1/p-1.
What are the key properties of sodium;benzenesulfonate;3-prop-2-enoxypropane-1,2-diol?
sodium;benzenesulfonate;3-prop-2-enoxypropane-1,2-diol has a molecular weight of 312.32 g/mol, XLogP of -2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzenesulfonate;3-prop-2-enoxypropane-1,2-diol is sourced from PubChem (CID 87917141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).