3-butoxy-2-hydroxypropane-1-sulfonate

C7H15O5S- — CID 18335816

IUPAC3-butoxy-2-hydroxypropane-1-sulfonate
SMILESCCCCOCC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C7H16O5S/c1-2-3-4-12-5-7(8)6-13(9,10)11/h7-8H,2-6H2,1H3,(H,9,10,11)/p-1
InChIKeyQCCDIDQQITZPMZ-UHFFFAOYSA-M
MW211.26 g/mol
LogP-0.29
Rot. Bonds7

About 3-butoxy-2-hydroxypropane-1-sulfonate

3-butoxy-2-hydroxypropane-1-sulfonate (PubChem CID 18335816) has the molecular formula C7H15O5S- and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-butoxy-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name3-butoxy-2-hydroxypropane-1-sulfonate
PubChem CID18335816
Molecular FormulaC7H15O5S-
Molecular Weight211.26 g/mol
Exact Mass211.06
IUPAC Name3-butoxy-2-hydroxypropane-1-sulfonate
SMILESCCCCOCC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C7H16O5S/c1-2-3-4-12-5-7(8)6-13(9,10)11/h7-8H,2-6H2,1H3,(H,9,10,11)/p-1
InChIKeyQCCDIDQQITZPMZ-UHFFFAOYSA-M
XLogP-0.29
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-2-hydroxypropane-1-sulfonate?
The IUPAC name of 3-butoxy-2-hydroxypropane-1-sulfonate (CID 18335816) is 3-butoxy-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 3-butoxy-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 3-butoxy-2-hydroxypropane-1-sulfonate is CCCCOCC(O)CS(=O)(=O)[O-].
What is the InChIKey of 3-butoxy-2-hydroxypropane-1-sulfonate?
The InChIKey is QCCDIDQQITZPMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16O5S/c1-2-3-4-12-5-7(8)6-13(9,10)11/h7-8H,2-6H2,1H3,(H,9,10,11)/p-1.
What are the key properties of 3-butoxy-2-hydroxypropane-1-sulfonate?
3-butoxy-2-hydroxypropane-1-sulfonate has a molecular weight of 211.26 g/mol, XLogP of -0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 18335816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).