2-(3-hydroxybutoxy)ethanesulfonic acid

C6H14O5S — CID 174397589

IUPAC2-(3-hydroxybutoxy)ethanesulfonic acid
SMILESCC(O)CCOCCS(=O)(=O)O
InChIInChI=1S/C6H14O5S/c1-6(7)2-3-11-4-5-12(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10)
InChIKeyJJMDLSANFFDTPR-UHFFFAOYSA-N
MW198.24 g/mol
LogP-0.34
Rot. Bonds6

About 2-(3-hydroxybutoxy)ethanesulfonic acid

2-(3-hydroxybutoxy)ethanesulfonic acid (PubChem CID 174397589) has the molecular formula C6H14O5S and a molecular weight of 198.24 g/mol. Its IUPAC name is 2-(3-hydroxybutoxy)ethanesulfonic acid.

Molecular Properties

Compound Name2-(3-hydroxybutoxy)ethanesulfonic acid
PubChem CID174397589
Molecular FormulaC6H14O5S
Molecular Weight198.24 g/mol
Exact Mass198.06
IUPAC Name2-(3-hydroxybutoxy)ethanesulfonic acid
SMILESCC(O)CCOCCS(=O)(=O)O
InChIInChI=1S/C6H14O5S/c1-6(7)2-3-11-4-5-12(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10)
InChIKeyJJMDLSANFFDTPR-UHFFFAOYSA-N
XLogP-0.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

1-Hydroxy-1-butanesulfonic acid
CID 421882
2-Butanesulfonic acid, 4-hydroxy-
CID 112575
(1R)-1-hydroxybutane-1-sulfonic acid
CID 92296007
2,4-Dihydroxypentane-1-sulfonic acid
CID 23563862
2-Hydroxy-1-(propoxy)propane-3-sulfonic acid
CID 53384318
3-Hydroxypentane-1-sulfonic acid
CID 57270510
3-Butoxy-2-hydroxypropane-1-sulfonic acid
CID 100902
3-Hydroxybutyl 2-fluoroethanesulfonate
CID 175415025
1-Hydroxy-3-propoxypropane-2-sulfonic acid
CID 133065091
2,4-Dihydroxypentane-1-sulfonate
CID 139244600
3-[(4-Hydroxy-2-butanyl)oxy] 1-propanesulphonic acid
CID 172432233
2-Hydroxyhexane-1-sulfonic acid
CID 3021977

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutoxy)ethanesulfonic acid?
The IUPAC name of 2-(3-hydroxybutoxy)ethanesulfonic acid (CID 174397589) is 2-(3-hydroxybutoxy)ethanesulfonic acid.
What is the SMILES notation for 2-(3-hydroxybutoxy)ethanesulfonic acid?
The canonical SMILES for 2-(3-hydroxybutoxy)ethanesulfonic acid is CC(O)CCOCCS(=O)(=O)O.
What is the InChIKey of 2-(3-hydroxybutoxy)ethanesulfonic acid?
The InChIKey is JJMDLSANFFDTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O5S/c1-6(7)2-3-11-4-5-12(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10).
What are the key properties of 2-(3-hydroxybutoxy)ethanesulfonic acid?
2-(3-hydroxybutoxy)ethanesulfonic acid has a molecular weight of 198.24 g/mol, XLogP of -0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutoxy)ethanesulfonic acid is sourced from PubChem (CID 174397589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).