(2S)-3-anilino-2-hydroxypropane-1-sulfonic acid

C9H13NO4S — CID 7364888

IUPAC(2S)-3-anilino-2-hydroxypropane-1-sulfonic acid
SMILESO=S(=O)(O)C[C@@H](O)CNc1ccccc1
InChIInChI=1S/C9H13NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,12,13,14)/t9-/m0/s1
InChIKeyCLEVULOKVPBHCU-VIFPVBQESA-N
MW231.27 g/mol
LogP0.35
Rot. Bonds5

About (2S)-3-anilino-2-hydroxypropane-1-sulfonic acid

(2S)-3-anilino-2-hydroxypropane-1-sulfonic acid (PubChem CID 7364888) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is (2S)-3-anilino-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-3-anilino-2-hydroxypropane-1-sulfonic acid
PubChem CID7364888
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name(2S)-3-anilino-2-hydroxypropane-1-sulfonic acid
SMILESO=S(=O)(O)C[C@@H](O)CNc1ccccc1
InChIInChI=1S/C9H13NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,12,13,14)/t9-/m0/s1
InChIKeyCLEVULOKVPBHCU-VIFPVBQESA-N
XLogP0.35
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (2S)-3-anilino-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of (2S)-3-anilino-2-hydroxypropane-1-sulfonic acid (CID 7364888) is (2S)-3-anilino-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for (2S)-3-anilino-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for (2S)-3-anilino-2-hydroxypropane-1-sulfonic acid is O=S(=O)(O)C[C@@H](O)CNc1ccccc1.
What is the InChIKey of (2S)-3-anilino-2-hydroxypropane-1-sulfonic acid?
The InChIKey is CLEVULOKVPBHCU-VIFPVBQESA-N. The full InChI is InChI=1S/C9H13NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,12,13,14)/t9-/m0/s1.
What are the key properties of (2S)-3-anilino-2-hydroxypropane-1-sulfonic acid?
(2S)-3-anilino-2-hydroxypropane-1-sulfonic acid has a molecular weight of 231.27 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-anilino-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 7364888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).