(Z)-but-2-enedioic acid;4-hydroxybutane-1-sulfonic acid

C8H14O8S — CID 174906570

IUPAC(Z)-but-2-enedioic acid;4-hydroxybutane-1-sulfonic acid
SMILESO=C(O)/C=C\C(=O)O.O=S(=O)(O)CCCCO
InChIInChI=1S/C4H10O4S.C4H4O4/c5-3-1-2-4-9(6,7)8;5-3(6)1-2-4(7)8/h5H,1-4H2,(H,6,7,8);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyIJEMHNIQNUNRIV-BTJKTKAUSA-N
MW270.26 g/mol
LogP-0.64
Rot. Bonds6

About (Z)-but-2-enedioic acid;4-hydroxybutane-1-sulfonic acid

(Z)-but-2-enedioic acid;4-hydroxybutane-1-sulfonic acid (PubChem CID 174906570) has the molecular formula C8H14O8S and a molecular weight of 270.26 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-hydroxybutane-1-sulfonic acid.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;4-hydroxybutane-1-sulfonic acid
PubChem CID174906570
Molecular FormulaC8H14O8S
Molecular Weight270.26 g/mol
Exact Mass270.04
IUPAC Name(Z)-but-2-enedioic acid;4-hydroxybutane-1-sulfonic acid
SMILESO=C(O)/C=C\C(=O)O.O=S(=O)(O)CCCCO
InChIInChI=1S/C4H10O4S.C4H4O4/c5-3-1-2-4-9(6,7)8;5-3(6)1-2-4(7)8/h5H,1-4H2,(H,6,7,8);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyIJEMHNIQNUNRIV-BTJKTKAUSA-N
XLogP-0.64
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

18-hydroxyoctadecane-1-sulfonic acid
CID 22372907
16-hydroxyhexadecane-1-sulfonic acid
CID 19978840
(E)-but-2-enedioic acid;decane-1,10-diol
CID 175360158
CID 175797293
CID 175797293
octane-1,8-disulfonic acid
CID 18172926
tris(but-2-enedioic acid);ethane-1,2-diol
CID 158068742
tetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol
CID 175057251
5-sulfopent-2-enoic acid
CID 87392465
(E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid
CID 106840396
pentane-1,5-disulfonic acid;hydrate
CID 133062445
butane-1,4-disulfonic acid;ethene
CID 173210763
bis(butane-1-sulfonic acid);propane-1,3-diol
CID 87128692

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;4-hydroxybutane-1-sulfonic acid?
The IUPAC name of (Z)-but-2-enedioic acid;4-hydroxybutane-1-sulfonic acid (CID 174906570) is (Z)-but-2-enedioic acid;4-hydroxybutane-1-sulfonic acid.
What is the SMILES notation for (Z)-but-2-enedioic acid;4-hydroxybutane-1-sulfonic acid?
The canonical SMILES for (Z)-but-2-enedioic acid;4-hydroxybutane-1-sulfonic acid is O=C(O)/C=C\C(=O)O.O=S(=O)(O)CCCCO.
What is the InChIKey of (Z)-but-2-enedioic acid;4-hydroxybutane-1-sulfonic acid?
The InChIKey is IJEMHNIQNUNRIV-BTJKTKAUSA-N. The full InChI is InChI=1S/C4H10O4S.C4H4O4/c5-3-1-2-4-9(6,7)8;5-3(6)1-2-4(7)8/h5H,1-4H2,(H,6,7,8);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;4-hydroxybutane-1-sulfonic acid?
(Z)-but-2-enedioic acid;4-hydroxybutane-1-sulfonic acid has a molecular weight of 270.26 g/mol, XLogP of -0.64, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;4-hydroxybutane-1-sulfonic acid is sourced from PubChem (CID 174906570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).