2,4-dihydroxypentane-1-sulfonate

C5H11O5S- — CID 139244600

IUPAC2,4-dihydroxypentane-1-sulfonate
SMILESCC(O)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C5H12O5S/c1-4(6)2-5(7)3-11(8,9)10/h4-7H,2-3H2,1H3,(H,8,9,10)/p-1
InChIKeyHCBGKHMMFACHGW-UHFFFAOYSA-M
MW183.20 g/mol
LogP-1.34
Rot. Bonds4

About 2,4-dihydroxypentane-1-sulfonate

2,4-dihydroxypentane-1-sulfonate (PubChem CID 139244600) has the molecular formula C5H11O5S- and a molecular weight of 183.20 g/mol. Its IUPAC name is 2,4-dihydroxypentane-1-sulfonate.

Molecular Properties

Compound Name2,4-dihydroxypentane-1-sulfonate
PubChem CID139244600
Molecular FormulaC5H11O5S-
Molecular Weight183.20 g/mol
Exact Mass183.03
IUPAC Name2,4-dihydroxypentane-1-sulfonate
SMILESCC(O)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C5H12O5S/c1-4(6)2-5(7)3-11(8,9)10/h4-7H,2-3H2,1H3,(H,8,9,10)/p-1
InChIKeyHCBGKHMMFACHGW-UHFFFAOYSA-M
XLogP-1.34
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.20
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
1-Methylethyl 2-hydroxyethanesulfonate
CID 13274662
Sodium 1-hydroxypentanesulphonate
CID 23684579
2-Butanesulfonic acid, 4-hydroxy-, sodium salt (1:1)
CID 23668809
Sodium-1-hydroxybutan-sulfonate
CID 21020859
2,4-Dihydroxypentane-1-sulfonic acid
CID 23563862
3-Hydroxypentane-1-sulfonic acid
CID 57270510
2-Hydroxyethyl-propanesulphonic acid
CID 58730043
1-Hydroxypentane-1-sulfonic acid
CID 3016389
Sodium 2-hydroxyhexane-1-sulphonate
CID 23662568
3-Hydroxybutyl 2-fluoroethanesulfonate
CID 175415025

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxypentane-1-sulfonate?
The IUPAC name of 2,4-dihydroxypentane-1-sulfonate (CID 139244600) is 2,4-dihydroxypentane-1-sulfonate.
What is the SMILES notation for 2,4-dihydroxypentane-1-sulfonate?
The canonical SMILES for 2,4-dihydroxypentane-1-sulfonate is CC(O)CC(O)CS(=O)(=O)[O-].
What is the InChIKey of 2,4-dihydroxypentane-1-sulfonate?
The InChIKey is HCBGKHMMFACHGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O5S/c1-4(6)2-5(7)3-11(8,9)10/h4-7H,2-3H2,1H3,(H,8,9,10)/p-1.
What are the key properties of 2,4-dihydroxypentane-1-sulfonate?
2,4-dihydroxypentane-1-sulfonate has a molecular weight of 183.20 g/mol, XLogP of -1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxypentane-1-sulfonate is sourced from PubChem (CID 139244600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).