disodium;3-(2-hydroxybutoxy)-3-sulfinatopropane-1-sulfonate

C7H14Na2O7S2 — CID 22890279

IUPACdisodium;3-(2-hydroxybutoxy)-3-sulfinatopropane-1-sulfonate
SMILESCCC(O)COC(CCS(=O)(=O)[O-])S(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C7H16O7S2.2Na/c1-2-6(8)5-14-7(15(9)10)3-4-16(11,12)13;;/h6-8H,2-5H2,1H3,(H,9,10)(H,11,12,13);;/q;2*+1/p-2
InChIKeyABPBUNIVEDPUCK-UHFFFAOYSA-L
MW320.30 g/mol
LogP-7.08
Rot. Bonds8

About disodium;3-(2-hydroxybutoxy)-3-sulfinatopropane-1-sulfonate

disodium;3-(2-hydroxybutoxy)-3-sulfinatopropane-1-sulfonate (PubChem CID 22890279) has the molecular formula C7H14Na2O7S2 and a molecular weight of 320.30 g/mol. Its IUPAC name is disodium;3-(2-hydroxybutoxy)-3-sulfinatopropane-1-sulfonate.

Molecular Properties

Compound Namedisodium;3-(2-hydroxybutoxy)-3-sulfinatopropane-1-sulfonate
PubChem CID22890279
Molecular FormulaC7H14Na2O7S2
Molecular Weight320.30 g/mol
Exact Mass320.00
IUPAC Namedisodium;3-(2-hydroxybutoxy)-3-sulfinatopropane-1-sulfonate
SMILESCCC(O)COC(CCS(=O)(=O)[O-])S(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C7H16O7S2.2Na/c1-2-6(8)5-14-7(15(9)10)3-4-16(11,12)13;;/h6-8H,2-5H2,1H3,(H,9,10)(H,11,12,13);;/q;2*+1/p-2
InChIKeyABPBUNIVEDPUCK-UHFFFAOYSA-L
XLogP-7.08
TPSA126.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 5-7.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze disodium;3-(2-hydroxybutoxy)-3-sulfinatopropane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Hydroxy-1-(propoxy)propane-3-sulfonic acid
CID 53384318
1-Propanesulfonic acid, 3-butoxy-2-hydroxy-, sodium salt (1:1)
CID 23674486
3-Butoxy-2-hydroxypropane-1-sulfonic acid
CID 100902
2-(1-Hydroxypropan-2-yloxy)ethanesulfonyl fluoride
CID 22420415
3-(2-Hydroxypropoxy)propane-1-sulfonic acid
CID 12419093
2-Hydroxy-3-methoxypropane-1-sulfonate
CID 18335810
3-Butoxy-2-hydroxypropane-1-sulfonate
CID 18335816
3-Ethoxy-2-hydroxypropane-1-sulfonate
CID 19833242
3-Ethoxy-2-hydroxypropane-1-sulfonic acid
CID 19833243
2-(1-Hydroxypropan-2-yloxy)ethanesulfonic acid
CID 19937035
Sodium 1-(1-hydroxypropan-2-yloxy)-4-propan-2-yloxybutane-2-sulfonate
CID 20700098
2-(2-Hydroxypropoxy)ethanesulfonic acid
CID 21851070

Frequently Asked Questions

What is the IUPAC name of disodium;3-(2-hydroxybutoxy)-3-sulfinatopropane-1-sulfonate?
The IUPAC name of disodium;3-(2-hydroxybutoxy)-3-sulfinatopropane-1-sulfonate (CID 22890279) is disodium;3-(2-hydroxybutoxy)-3-sulfinatopropane-1-sulfonate.
What is the SMILES notation for disodium;3-(2-hydroxybutoxy)-3-sulfinatopropane-1-sulfonate?
The canonical SMILES for disodium;3-(2-hydroxybutoxy)-3-sulfinatopropane-1-sulfonate is CCC(O)COC(CCS(=O)(=O)[O-])S(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-(2-hydroxybutoxy)-3-sulfinatopropane-1-sulfonate?
The InChIKey is ABPBUNIVEDPUCK-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H16O7S2.2Na/c1-2-6(8)5-14-7(15(9)10)3-4-16(11,12)13;;/h6-8H,2-5H2,1H3,(H,9,10)(H,11,12,13);;/q;2*+1/p-2.
What are the key properties of disodium;3-(2-hydroxybutoxy)-3-sulfinatopropane-1-sulfonate?
disodium;3-(2-hydroxybutoxy)-3-sulfinatopropane-1-sulfonate has a molecular weight of 320.30 g/mol, XLogP of -7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-(2-hydroxybutoxy)-3-sulfinatopropane-1-sulfonate is sourced from PubChem (CID 22890279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).