4-hydroxyheptane-3-sulfonate

C7H15O4S- — CID 169293351

IUPAC4-hydroxyheptane-3-sulfonate
SMILESCCCC(O)C(CC)S(=O)(=O)[O-]
InChIInChI=1S/C7H16O4S/c1-3-5-6(8)7(4-2)12(9,10)11/h6-8H,3-5H2,1-2H3,(H,9,10,11)/p-1
InChIKeyMXYCZVJTOSVKDN-UHFFFAOYSA-M
MW195.26 g/mol
LogP0.47
Rot. Bonds5

About 4-hydroxyheptane-3-sulfonate

4-hydroxyheptane-3-sulfonate (PubChem CID 169293351) has the molecular formula C7H15O4S- and a molecular weight of 195.26 g/mol. Its IUPAC name is 4-hydroxyheptane-3-sulfonate.

Molecular Properties

Compound Name4-hydroxyheptane-3-sulfonate
PubChem CID169293351
Molecular FormulaC7H15O4S-
Molecular Weight195.26 g/mol
Exact Mass195.07
IUPAC Name4-hydroxyheptane-3-sulfonate
SMILESCCCC(O)C(CC)S(=O)(=O)[O-]
InChIInChI=1S/C7H16O4S/c1-3-5-6(8)7(4-2)12(9,10)11/h6-8H,3-5H2,1-2H3,(H,9,10,11)/p-1
InChIKeyMXYCZVJTOSVKDN-UHFFFAOYSA-M
XLogP0.47
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 1-hydroxypropane-1-sulfonate
CID 23690802
3-(benzenesulfonyl)heptan-4-ol
CID 62918058
10-hydroxy-9-sulfonatooctadecanoate
CID 59169447
(1R,4S)-1,4-dihydroxybutane-1,4-disulfonate
CID 7168203
octane-4,5-diol;hydrate
CID 141056272
decane-4,5,6,7-tetrol
CID 73238857
disodium;1-chlorobutan-1-ol;hydrogen sulfate;chloride
CID 158223415
cesium 1-fluorobutane-1-sulfonate
CID 141058124
1-hydroxy-2-propoxyethanesulfonate
CID 147990263
hexane-2,3-diol
CID 159913798
bis(2-ethyl-3-hydroxyhexan-1-one);titanium(2+)
CID 175509544
5-nitrooctan-4-ol
CID 22274844

Frequently Asked Questions

What is the IUPAC name of 4-hydroxyheptane-3-sulfonate?
The IUPAC name of 4-hydroxyheptane-3-sulfonate (CID 169293351) is 4-hydroxyheptane-3-sulfonate.
What is the SMILES notation for 4-hydroxyheptane-3-sulfonate?
The canonical SMILES for 4-hydroxyheptane-3-sulfonate is CCCC(O)C(CC)S(=O)(=O)[O-].
What is the InChIKey of 4-hydroxyheptane-3-sulfonate?
The InChIKey is MXYCZVJTOSVKDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16O4S/c1-3-5-6(8)7(4-2)12(9,10)11/h6-8H,3-5H2,1-2H3,(H,9,10,11)/p-1.
What are the key properties of 4-hydroxyheptane-3-sulfonate?
4-hydroxyheptane-3-sulfonate has a molecular weight of 195.26 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxyheptane-3-sulfonate is sourced from PubChem (CID 169293351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).