3-(5-hydroxypentoxysulfonyl)propanoic acid

C8H16O6S — CID 174633083

IUPAC3-(5-hydroxypentoxysulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)OCCCCCO
InChIInChI=1S/C8H16O6S/c9-5-2-1-3-6-14-15(12,13)7-4-8(10)11/h9H,1-7H2,(H,10,11)
InChIKeyMLZQANTTWBAEME-UHFFFAOYSA-N
MW240.28 g/mol
LogP-0.03
Rot. Bonds9

About 3-(5-hydroxypentoxysulfonyl)propanoic acid

3-(5-hydroxypentoxysulfonyl)propanoic acid (PubChem CID 174633083) has the molecular formula C8H16O6S and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-(5-hydroxypentoxysulfonyl)propanoic acid.

Molecular Properties

Compound Name3-(5-hydroxypentoxysulfonyl)propanoic acid
PubChem CID174633083
Molecular FormulaC8H16O6S
Molecular Weight240.28 g/mol
Exact Mass240.07
IUPAC Name3-(5-hydroxypentoxysulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)OCCCCCO
InChIInChI=1S/C8H16O6S/c9-5-2-1-3-6-14-15(12,13)7-4-8(10)11/h9H,1-7H2,(H,10,11)
InChIKeyMLZQANTTWBAEME-UHFFFAOYSA-N
XLogP-0.03
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

16-hydroxyhexadecyl hydrogen sulfate
CID 57207940
butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
CID 161164712
10-hydroxydecanoic acid
CID 138734563
38-hydroxyoctatriacontanoic acid
CID 18981443
31-hydroxyhentriacontanoic acid
CID 71339995
hexane-1,6-diol;tetradecanedioic acid
CID 158984327
5-hydroxypentyl methanesulfonate
CID 19894604
lithium 5-hydroxypentyl sulfate
CID 23563916
12-hydroxydodecyl sulfate
CID 167388974
12-hydroxysulfonothioyloxydodecanoic acid
CID 54001849
pentyl 2-hydroxyethanesulfonate
CID 87090117
7-hydroxyheptyl phenylmethanesulfonate
CID 178179287

Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxypentoxysulfonyl)propanoic acid?
The IUPAC name of 3-(5-hydroxypentoxysulfonyl)propanoic acid (CID 174633083) is 3-(5-hydroxypentoxysulfonyl)propanoic acid.
What is the SMILES notation for 3-(5-hydroxypentoxysulfonyl)propanoic acid?
The canonical SMILES for 3-(5-hydroxypentoxysulfonyl)propanoic acid is O=C(O)CCS(=O)(=O)OCCCCCO.
What is the InChIKey of 3-(5-hydroxypentoxysulfonyl)propanoic acid?
The InChIKey is MLZQANTTWBAEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O6S/c9-5-2-1-3-6-14-15(12,13)7-4-8(10)11/h9H,1-7H2,(H,10,11).
What are the key properties of 3-(5-hydroxypentoxysulfonyl)propanoic acid?
3-(5-hydroxypentoxysulfonyl)propanoic acid has a molecular weight of 240.28 g/mol, XLogP of -0.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxypentoxysulfonyl)propanoic acid is sourced from PubChem (CID 174633083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).