(2S)-3-anilino-2-hydroxypropane-1-sulfonate

C9H12NO4S- — CID 7364887

IUPAC(2S)-3-anilino-2-hydroxypropane-1-sulfonate
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)/p-1/t9-/m0/s1
InChIKeyCLEVULOKVPBHCU-VIFPVBQESA-M
MW230.26 g/mol
LogP0.00
Rot. Bonds5

About (2S)-3-anilino-2-hydroxypropane-1-sulfonate

(2S)-3-anilino-2-hydroxypropane-1-sulfonate (PubChem CID 7364887) has the molecular formula C9H12NO4S- and a molecular weight of 230.26 g/mol. Its IUPAC name is (2S)-3-anilino-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name(2S)-3-anilino-2-hydroxypropane-1-sulfonate
PubChem CID7364887
Molecular FormulaC9H12NO4S-
Molecular Weight230.26 g/mol
Exact Mass230.05
IUPAC Name(2S)-3-anilino-2-hydroxypropane-1-sulfonate
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)/p-1/t9-/m0/s1
InChIKeyCLEVULOKVPBHCU-VIFPVBQESA-M
XLogP0.00
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.00
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 (2S)-3-anilino-2-hydroxypropane-1-sulfonate?
The IUPAC name of (2S)-3-anilino-2-hydroxypropane-1-sulfonate (CID 7364887) is (2S)-3-anilino-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for (2S)-3-anilino-2-hydroxypropane-1-sulfonate?
The canonical SMILES for (2S)-3-anilino-2-hydroxypropane-1-sulfonate is O=S(=O)([O-])C[C@@H](O)CNc1ccccc1.
What is the InChIKey of (2S)-3-anilino-2-hydroxypropane-1-sulfonate?
The InChIKey is CLEVULOKVPBHCU-VIFPVBQESA-M. 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)/p-1/t9-/m0/s1.
What are the key properties of (2S)-3-anilino-2-hydroxypropane-1-sulfonate?
(2S)-3-anilino-2-hydroxypropane-1-sulfonate has a molecular weight of 230.26 g/mol, XLogP of 0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-anilino-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 7364887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).