pentyl 2-hydroxyethanesulfonate

C7H16O4S — CID 87090117

IUPACpentyl 2-hydroxyethanesulfonate
SMILESCCCCCOS(=O)(=O)CCO
InChIInChI=1S/C7H16O4S/c1-2-3-4-6-11-12(9,10)7-5-8/h8H,2-7H2,1H3
InChIKeySOCWHEMXSYNIIJ-UHFFFAOYSA-N
MW196.27 g/mol
LogP0.52
Rot. Bonds7

About pentyl 2-hydroxyethanesulfonate

pentyl 2-hydroxyethanesulfonate (PubChem CID 87090117) has the molecular formula C7H16O4S and a molecular weight of 196.27 g/mol. Its IUPAC name is pentyl 2-hydroxyethanesulfonate.

Molecular Properties

Compound Namepentyl 2-hydroxyethanesulfonate
PubChem CID87090117
Molecular FormulaC7H16O4S
Molecular Weight196.27 g/mol
Exact Mass196.08
IUPAC Namepentyl 2-hydroxyethanesulfonate
SMILESCCCCCOS(=O)(=O)CCO
InChIInChI=1S/C7H16O4S/c1-2-3-4-6-11-12(9,10)7-5-8/h8H,2-7H2,1H3
InChIKeySOCWHEMXSYNIIJ-UHFFFAOYSA-N
XLogP0.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tridecyl tridecane-1-sulfonate
CID 123645713
octyl propane-1-sulfonate
CID 19702367
hexadecyl octane-1-sulfonate
CID 172859291
potassium;hydride;3-hydroxypropyl dodecane-1-sulfonate
CID 174767901
CID 87587825
CID 87587825
azane;henicosyl dodecane-1-sulfonate
CID 175159978
lithium;docosyl dodecane-1-sulfonate;hydride
CID 175529583
butyl pentane-1-sulfonate
CID 87956203
pentyl ethanesulfonate
CID 19609002
sodium;dodecyl dodecane-1-sulfonate;hydride
CID 173412945
magnesium;hydride;nonyl nonane-1-sulfonate
CID 174803071
dodecyl 12-hydroxydodecyl sulfate
CID 54032685

Frequently Asked Questions

What is the IUPAC name of pentyl 2-hydroxyethanesulfonate?
The IUPAC name of pentyl 2-hydroxyethanesulfonate (CID 87090117) is pentyl 2-hydroxyethanesulfonate.
What is the SMILES notation for pentyl 2-hydroxyethanesulfonate?
The canonical SMILES for pentyl 2-hydroxyethanesulfonate is CCCCCOS(=O)(=O)CCO.
What is the InChIKey of pentyl 2-hydroxyethanesulfonate?
The InChIKey is SOCWHEMXSYNIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4S/c1-2-3-4-6-11-12(9,10)7-5-8/h8H,2-7H2,1H3.
What are the key properties of pentyl 2-hydroxyethanesulfonate?
pentyl 2-hydroxyethanesulfonate has a molecular weight of 196.27 g/mol, XLogP of 0.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-hydroxyethanesulfonate is sourced from PubChem (CID 87090117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).