sodium;3-hydroxypropane-1-sulfonic acid;prop-1-ene

C6H13NaO4S — CID 129132595

IUPACsodium;3-hydroxypropane-1-sulfonic acid;prop-1-ene
SMILESC=C[CH2-].O=S(=O)(O)CCCO.[Na+]
InChIInChI=1S/C3H8O4S.C3H5.Na/c4-2-1-3-8(5,6)7;1-3-2;/h4H,1-3H2,(H,5,6,7);3H,1-2H2;/q;-1;+1
InChIKeyUTQMEZQXRGCZAB-UHFFFAOYSA-N
MW204.22 g/mol
LogP-2.73
Rot. Bonds3

About sodium;3-hydroxypropane-1-sulfonic acid;prop-1-ene

sodium;3-hydroxypropane-1-sulfonic acid;prop-1-ene (PubChem CID 129132595) has the molecular formula C6H13NaO4S and a molecular weight of 204.22 g/mol. Its IUPAC name is sodium;3-hydroxypropane-1-sulfonic acid;prop-1-ene.

Molecular Properties

Compound Namesodium;3-hydroxypropane-1-sulfonic acid;prop-1-ene
PubChem CID129132595
Molecular FormulaC6H13NaO4S
Molecular Weight204.22 g/mol
Exact Mass204.04
IUPAC Namesodium;3-hydroxypropane-1-sulfonic acid;prop-1-ene
SMILESC=C[CH2-].O=S(=O)(O)CCCO.[Na+]
InChIInChI=1S/C3H8O4S.C3H5.Na/c4-2-1-3-8(5,6)7;1-3-2;/h4H,1-3H2,(H,5,6,7);3H,1-2H2;/q;-1;+1
InChIKeyUTQMEZQXRGCZAB-UHFFFAOYSA-N
XLogP-2.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-2.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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;3-hydroxypropane-1-sulfonic acid;prop-1-ene?
The IUPAC name of sodium;3-hydroxypropane-1-sulfonic acid;prop-1-ene (CID 129132595) is sodium;3-hydroxypropane-1-sulfonic acid;prop-1-ene.
What is the SMILES notation for sodium;3-hydroxypropane-1-sulfonic acid;prop-1-ene?
The canonical SMILES for sodium;3-hydroxypropane-1-sulfonic acid;prop-1-ene is C=C[CH2-].O=S(=O)(O)CCCO.[Na+].
What is the InChIKey of sodium;3-hydroxypropane-1-sulfonic acid;prop-1-ene?
The InChIKey is UTQMEZQXRGCZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O4S.C3H5.Na/c4-2-1-3-8(5,6)7;1-3-2;/h4H,1-3H2,(H,5,6,7);3H,1-2H2;/q;-1;+1.
What are the key properties of sodium;3-hydroxypropane-1-sulfonic acid;prop-1-ene?
sodium;3-hydroxypropane-1-sulfonic acid;prop-1-ene has a molecular weight of 204.22 g/mol, XLogP of -2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-hydroxypropane-1-sulfonic acid;prop-1-ene is sourced from PubChem (CID 129132595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).