(1R,4S)-1,4-dihydroxybutane-1,4-disulfonate

C4H8O8S2-2 — CID 7168203

IUPAC(1R,4S)-1,4-dihydroxybutane-1,4-disulfonate
SMILESO=S(=O)([O-])[C@H](O)CC[C@H](O)S(=O)(=O)[O-]
InChIInChI=1S/C4H10O8S2/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)/p-2/t3-,4+
InChIKeySBHPIPPMYYFSHJ-ZXZARUISSA-L
MW248.23 g/mol
LogP-2.51
Rot. Bonds5

About (1R,4S)-1,4-dihydroxybutane-1,4-disulfonate

(1R,4S)-1,4-dihydroxybutane-1,4-disulfonate (PubChem CID 7168203) has the molecular formula C4H8O8S2-2 and a molecular weight of 248.23 g/mol. Its IUPAC name is (1R,4S)-1,4-dihydroxybutane-1,4-disulfonate.

Molecular Properties

Compound Name(1R,4S)-1,4-dihydroxybutane-1,4-disulfonate
PubChem CID7168203
Molecular FormulaC4H8O8S2-2
Molecular Weight248.23 g/mol
Exact Mass247.97
IUPAC Name(1R,4S)-1,4-dihydroxybutane-1,4-disulfonate
SMILESO=S(=O)([O-])[C@H](O)CC[C@H](O)S(=O)(=O)[O-]
InChIInChI=1S/C4H10O8S2/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)/p-2/t3-,4+
InChIKeySBHPIPPMYYFSHJ-ZXZARUISSA-L
XLogP-2.51
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-2.51
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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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1,4-dihydroxybutane-1,4-disulfonate?
The IUPAC name of (1R,4S)-1,4-dihydroxybutane-1,4-disulfonate (CID 7168203) is (1R,4S)-1,4-dihydroxybutane-1,4-disulfonate.
What is the SMILES notation for (1R,4S)-1,4-dihydroxybutane-1,4-disulfonate?
The canonical SMILES for (1R,4S)-1,4-dihydroxybutane-1,4-disulfonate is O=S(=O)([O-])[C@H](O)CC[C@H](O)S(=O)(=O)[O-].
What is the InChIKey of (1R,4S)-1,4-dihydroxybutane-1,4-disulfonate?
The InChIKey is SBHPIPPMYYFSHJ-ZXZARUISSA-L. The full InChI is InChI=1S/C4H10O8S2/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)/p-2/t3-,4+.
What are the key properties of (1R,4S)-1,4-dihydroxybutane-1,4-disulfonate?
(1R,4S)-1,4-dihydroxybutane-1,4-disulfonate has a molecular weight of 248.23 g/mol, XLogP of -2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1,4-dihydroxybutane-1,4-disulfonate is sourced from PubChem (CID 7168203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).