2-hydroxysulfonothioylbutanedioic acid

C4H6O6S2 — CID 159845011

IUPAC2-hydroxysulfonothioylbutanedioic acid
SMILESO=C(O)CC(C(=O)O)S(=O)(O)=S
InChIInChI=1S/C4H6O6S2/c5-3(6)1-2(4(7)8)12(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)
InChIKeyNPEKYFCPXAXERR-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.87
Rot. Bonds4

About 2-hydroxysulfonothioylbutanedioic acid

2-hydroxysulfonothioylbutanedioic acid (PubChem CID 159845011) has the molecular formula C4H6O6S2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-hydroxysulfonothioylbutanedioic acid.

Molecular Properties

Compound Name2-hydroxysulfonothioylbutanedioic acid
PubChem CID159845011
Molecular FormulaC4H6O6S2
Molecular Weight214.22 g/mol
Exact Mass213.96
IUPAC Name2-hydroxysulfonothioylbutanedioic acid
SMILESO=C(O)CC(C(=O)O)S(=O)(O)=S
InChIInChI=1S/C4H6O6S2/c5-3(6)1-2(4(7)8)12(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)
InChIKeyNPEKYFCPXAXERR-UHFFFAOYSA-N
XLogP-0.87
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-sulfobutanedioic acid;hydrate
CID 87187855
potassium;hydride;2-sulfobutanedioic acid
CID 173197982
disodium;hydride;phosphoric acid;2-sulfobutanedioic acid
CID 174265305
prop-2-enoic acid;2-sulfobutanedioic acid
CID 88775821
cyanamide;2-sulfobutanedioic acid
CID 172826907
disodium;hydrogen phosphate;2-sulfobutanedioic acid
CID 172737600
propane-1,2-diamine;bis(2-sulfobutanedioic acid)
CID 23212052
4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid
CID 157095535
2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid
CID 174886730
2-hydroxyethyl(trimethyl)azanium;2-sulfobutanedioic acid
CID 135221506
4-oxo-3-sulfo-4-sulfooxybutanoic acid
CID 57247480
barium(2+);2-sulfobutanedioic acid;bis(tridecane)
CID 158468828

Frequently Asked Questions

What is the IUPAC name of 2-hydroxysulfonothioylbutanedioic acid?
The IUPAC name of 2-hydroxysulfonothioylbutanedioic acid (CID 159845011) is 2-hydroxysulfonothioylbutanedioic acid.
What is the SMILES notation for 2-hydroxysulfonothioylbutanedioic acid?
The canonical SMILES for 2-hydroxysulfonothioylbutanedioic acid is O=C(O)CC(C(=O)O)S(=O)(O)=S.
What is the InChIKey of 2-hydroxysulfonothioylbutanedioic acid?
The InChIKey is NPEKYFCPXAXERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O6S2/c5-3(6)1-2(4(7)8)12(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11).
What are the key properties of 2-hydroxysulfonothioylbutanedioic acid?
2-hydroxysulfonothioylbutanedioic acid has a molecular weight of 214.22 g/mol, XLogP of -0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxysulfonothioylbutanedioic acid is sourced from PubChem (CID 159845011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).