2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid

C10H10ClNO5S — CID 79580849

IUPAC2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid
SMILESCC(C(=O)O)S(=O)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO5S/c1-6(10(13)14)18(17)5-7-4-8(11)2-3-9(7)12(15)16/h2-4,6H,5H2,1H3,(H,13,14)
InChIKeyGCRPBSCWLMNOFJ-UHFFFAOYSA-N
MW291.71 g/mol
LogP1.97
Rot. Bonds5

About 2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid

2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid (PubChem CID 79580849) has the molecular formula C10H10ClNO5S and a molecular weight of 291.71 g/mol. Its IUPAC name is 2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid
PubChem CID79580849
Molecular FormulaC10H10ClNO5S
Molecular Weight291.71 g/mol
Exact Mass291.00
IUPAC Name2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid
SMILESCC(C(=O)O)S(=O)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO5S/c1-6(10(13)14)18(17)5-7-4-8(11)2-3-9(7)12(15)16/h2-4,6H,5H2,1H3,(H,13,14)
InChIKeyGCRPBSCWLMNOFJ-UHFFFAOYSA-N
XLogP1.97
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.71
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one
CID 79580919
2-(5-chloro-2-nitrophenyl)-4-methylpentanoic acid
CID 113428036
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid
CID 79580670
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
CID 79580061
3-[(5-chloro-2-nitrophenyl)methylsulfinyl]propan-1-amine
CID 81186504
5-chloro-3-[(5-chloro-2-nitrophenyl)methyl]pentan-2-one
CID 103344135
2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 78998709
4-(5-chloro-2-nitrophenyl)-3-methoxybutanoic acid
CID 138688122
2-(5-chloro-2-nitrophenyl)propan-1-ol
CID 10059144
2-[(4-nitrophenyl)methylsulfinyl]propanoic acid
CID 60983503
1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one
CID 115472034

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid?
The IUPAC name of 2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid (CID 79580849) is 2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid?
The canonical SMILES for 2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid is CC(C(=O)O)S(=O)Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid?
The InChIKey is GCRPBSCWLMNOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO5S/c1-6(10(13)14)18(17)5-7-4-8(11)2-3-9(7)12(15)16/h2-4,6H,5H2,1H3,(H,13,14).
What are the key properties of 2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid?
2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid has a molecular weight of 291.71 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 79580849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).