(3S)-3-methylsulfonyl-2-nitrooxybutanoic acid

C5H9NO7S — CID 87311389

IUPAC(3S)-3-methylsulfonyl-2-nitrooxybutanoic acid
SMILESC[C@@H](C(O[N+](=O)[O-])C(=O)O)S(C)(=O)=O
InChIInChI=1S/C5H9NO7S/c1-3(14(2,11)12)4(5(7)8)13-6(9)10/h3-4H,1-2H3,(H,7,8)/t3-,4?/m0/s1
InChIKeyUDUOYALGEDVXIB-WUCPZUCCSA-N
MW227.19 g/mol
LogP-0.92
Rot. Bonds5

About (3S)-3-methylsulfonyl-2-nitrooxybutanoic acid

(3S)-3-methylsulfonyl-2-nitrooxybutanoic acid (PubChem CID 87311389) has the molecular formula C5H9NO7S and a molecular weight of 227.19 g/mol. Its IUPAC name is (3S)-3-methylsulfonyl-2-nitrooxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-methylsulfonyl-2-nitrooxybutanoic acid
PubChem CID87311389
Molecular FormulaC5H9NO7S
Molecular Weight227.19 g/mol
Exact Mass227.01
IUPAC Name(3S)-3-methylsulfonyl-2-nitrooxybutanoic acid
SMILESC[C@@H](C(O[N+](=O)[O-])C(=O)O)S(C)(=O)=O
InChIInChI=1S/C5H9NO7S/c1-3(14(2,11)12)4(5(7)8)13-6(9)10/h3-4H,1-2H3,(H,7,8)/t3-,4?/m0/s1
InChIKeyUDUOYALGEDVXIB-WUCPZUCCSA-N
XLogP-0.92
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methylsulfonyl-2-nitrooxybutanoic acid?
The IUPAC name of (3S)-3-methylsulfonyl-2-nitrooxybutanoic acid (CID 87311389) is (3S)-3-methylsulfonyl-2-nitrooxybutanoic acid.
What is the SMILES notation for (3S)-3-methylsulfonyl-2-nitrooxybutanoic acid?
The canonical SMILES for (3S)-3-methylsulfonyl-2-nitrooxybutanoic acid is C[C@@H](C(O[N+](=O)[O-])C(=O)O)S(C)(=O)=O.
What is the InChIKey of (3S)-3-methylsulfonyl-2-nitrooxybutanoic acid?
The InChIKey is UDUOYALGEDVXIB-WUCPZUCCSA-N. The full InChI is InChI=1S/C5H9NO7S/c1-3(14(2,11)12)4(5(7)8)13-6(9)10/h3-4H,1-2H3,(H,7,8)/t3-,4?/m0/s1.
What are the key properties of (3S)-3-methylsulfonyl-2-nitrooxybutanoic acid?
(3S)-3-methylsulfonyl-2-nitrooxybutanoic acid has a molecular weight of 227.19 g/mol, XLogP of -0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methylsulfonyl-2-nitrooxybutanoic acid is sourced from PubChem (CID 87311389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).