(3R,4R)-4-anilino-1,1-dioxothiolane-3-sulfonic acid

C10H13NO5S2 — CID 40547544

IUPAC(3R,4R)-4-anilino-1,1-dioxothiolane-3-sulfonic acid
SMILESO=S1(=O)C[C@@H](Nc2ccccc2)[C@@H](S(=O)(=O)O)C1
InChIInChI=1S/C10H13NO5S2/c12-17(13)6-9(10(7-17)18(14,15)16)11-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,14,15,16)/t9-,10+/m1/s1
InChIKeyTZHVBXIWVWXRGA-ZJUUUORDSA-N
MW291.35 g/mol
LogP0.15
Rot. Bonds3

About (3R,4R)-4-anilino-1,1-dioxothiolane-3-sulfonic acid

(3R,4R)-4-anilino-1,1-dioxothiolane-3-sulfonic acid (PubChem CID 40547544) has the molecular formula C10H13NO5S2 and a molecular weight of 291.35 g/mol. Its IUPAC name is (3R,4R)-4-anilino-1,1-dioxothiolane-3-sulfonic acid.

Molecular Properties

Compound Name(3R,4R)-4-anilino-1,1-dioxothiolane-3-sulfonic acid
PubChem CID40547544
Molecular FormulaC10H13NO5S2
Molecular Weight291.35 g/mol
Exact Mass291.02
IUPAC Name(3R,4R)-4-anilino-1,1-dioxothiolane-3-sulfonic acid
SMILESO=S1(=O)C[C@@H](Nc2ccccc2)[C@@H](S(=O)(=O)O)C1
InChIInChI=1S/C10H13NO5S2/c12-17(13)6-9(10(7-17)18(14,15)16)11-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,14,15,16)/t9-,10+/m1/s1
InChIKeyTZHVBXIWVWXRGA-ZJUUUORDSA-N
XLogP0.15
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3R,4R)-4-anilino-1,1-dioxothiolane-3-sulfonic acid?
The IUPAC name of (3R,4R)-4-anilino-1,1-dioxothiolane-3-sulfonic acid (CID 40547544) is (3R,4R)-4-anilino-1,1-dioxothiolane-3-sulfonic acid.
What is the SMILES notation for (3R,4R)-4-anilino-1,1-dioxothiolane-3-sulfonic acid?
The canonical SMILES for (3R,4R)-4-anilino-1,1-dioxothiolane-3-sulfonic acid is O=S1(=O)C[C@@H](Nc2ccccc2)[C@@H](S(=O)(=O)O)C1.
What is the InChIKey of (3R,4R)-4-anilino-1,1-dioxothiolane-3-sulfonic acid?
The InChIKey is TZHVBXIWVWXRGA-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H13NO5S2/c12-17(13)6-9(10(7-17)18(14,15)16)11-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,14,15,16)/t9-,10+/m1/s1.
What are the key properties of (3R,4R)-4-anilino-1,1-dioxothiolane-3-sulfonic acid?
(3R,4R)-4-anilino-1,1-dioxothiolane-3-sulfonic acid has a molecular weight of 291.35 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-anilino-1,1-dioxothiolane-3-sulfonic acid is sourced from PubChem (CID 40547544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).