disodium;1,4-dihydroxybutane-1,4-disulfonate

C4H8Na2O8S2 — CID 21592

IUPACdisodium;1,4-dihydroxybutane-1,4-disulfonate
SMILESO=S(=O)([O-])C(O)CCC(O)S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C4H10O8S2.2Na/c5-3(13(7,8)9)1-2-4(6)14(10,11)12;;/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2
InChIKeySSGMHPVCXKEOSW-UHFFFAOYSA-L
MW294.21 g/mol
LogP-8.50
Rot. Bonds5

About disodium;1,4-dihydroxybutane-1,4-disulfonate

disodium;1,4-dihydroxybutane-1,4-disulfonate (PubChem CID 21592) has the molecular formula C4H8Na2O8S2 and a molecular weight of 294.21 g/mol. Its IUPAC name is disodium;1,4-dihydroxybutane-1,4-disulfonate.

Molecular Properties

Compound Namedisodium;1,4-dihydroxybutane-1,4-disulfonate
PubChem CID21592
Molecular FormulaC4H8Na2O8S2
Molecular Weight294.21 g/mol
Exact Mass293.95
IUPAC Namedisodium;1,4-dihydroxybutane-1,4-disulfonate
SMILESO=S(=O)([O-])C(O)CCC(O)S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C4H10O8S2.2Na/c5-3(13(7,8)9)1-2-4(6)14(10,11)12;;/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2
InChIKeySSGMHPVCXKEOSW-UHFFFAOYSA-L
XLogP-8.50
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.21
LogP ≤ 5-8.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Disodium 1,5-dihydroxypentane-1,5-disulphonate
CID 110991
Sodium succinaldehyde bisulfite
CID 21593
Sodium 4-hydroxybutane-1-sulphonate
CID 23676654
CID 24182587
CID 24182587
1,4-Butanediol diisethionate
CID 133622
2-Butanesulfonic acid, 4-hydroxy-, sodium salt (1:1)
CID 23668809
Sodium-1-hydroxybutan-sulfonate
CID 21020859
Succinaldehyde, disodium salt
CID 54599174
Sodium 4-hydroxy-1-butanesulfonate
CID 3084541
CID 58868087
CID 58868087
CID 59880392
CID 59880392
(1R,4S)-1,4-dihydroxybutane-1,4-disulfonate
CID 7168203

Frequently Asked Questions

What is the IUPAC name of disodium;1,4-dihydroxybutane-1,4-disulfonate?
The IUPAC name of disodium;1,4-dihydroxybutane-1,4-disulfonate (CID 21592) is disodium;1,4-dihydroxybutane-1,4-disulfonate.
What is the SMILES notation for disodium;1,4-dihydroxybutane-1,4-disulfonate?
The canonical SMILES for disodium;1,4-dihydroxybutane-1,4-disulfonate is O=S(=O)([O-])C(O)CCC(O)S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;1,4-dihydroxybutane-1,4-disulfonate?
The InChIKey is SSGMHPVCXKEOSW-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H10O8S2.2Na/c5-3(13(7,8)9)1-2-4(6)14(10,11)12;;/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2.
What are the key properties of disodium;1,4-dihydroxybutane-1,4-disulfonate?
disodium;1,4-dihydroxybutane-1,4-disulfonate has a molecular weight of 294.21 g/mol, XLogP of -8.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1,4-dihydroxybutane-1,4-disulfonate is sourced from PubChem (CID 21592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).