(2R)-2-azaniumyl-3-sulfonatopropanoate

C3H6NO5S- — CID 7140381

IUPAC(2R)-2-azaniumyl-3-sulfonatopropanoate
SMILES[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)[O-]
InChIInChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1
InChIKeyXVOYSCVBGLVSOL-REOHCLBHSA-M
MW168.15 g/mol
LogP-4.11
Rot. Bonds3

About (2R)-2-azaniumyl-3-sulfonatopropanoate

(2R)-2-azaniumyl-3-sulfonatopropanoate (PubChem CID 7140381) has the molecular formula C3H6NO5S- and a molecular weight of 168.15 g/mol. Its IUPAC name is (2R)-2-azaniumyl-3-sulfonatopropanoate.

Molecular Properties

Compound Name(2R)-2-azaniumyl-3-sulfonatopropanoate
PubChem CID7140381
Molecular FormulaC3H6NO5S-
Molecular Weight168.15 g/mol
Exact Mass168.00
IUPAC Name(2R)-2-azaniumyl-3-sulfonatopropanoate
SMILES[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)[O-]
InChIInChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1
InChIKeyXVOYSCVBGLVSOL-REOHCLBHSA-M
XLogP-4.11
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-4.11
H-Bond Donors ≤ 51
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 (2R)-2-azaniumyl-3-sulfonatopropanoate?
The IUPAC name of (2R)-2-azaniumyl-3-sulfonatopropanoate (CID 7140381) is (2R)-2-azaniumyl-3-sulfonatopropanoate.
What is the SMILES notation for (2R)-2-azaniumyl-3-sulfonatopropanoate?
The canonical SMILES for (2R)-2-azaniumyl-3-sulfonatopropanoate is [NH3+][C@@H](CS(=O)(=O)[O-])C(=O)[O-].
What is the InChIKey of (2R)-2-azaniumyl-3-sulfonatopropanoate?
The InChIKey is XVOYSCVBGLVSOL-REOHCLBHSA-M. The full InChI is InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1.
What are the key properties of (2R)-2-azaniumyl-3-sulfonatopropanoate?
(2R)-2-azaniumyl-3-sulfonatopropanoate has a molecular weight of 168.15 g/mol, XLogP of -4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azaniumyl-3-sulfonatopropanoate is sourced from PubChem (CID 7140381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).