2-chloro-3-methyl-5-nitrobenzenesulfinic acid

C7H6ClNO4S — CID 165455387

IUPAC2-chloro-3-methyl-5-nitrobenzenesulfinic acid
SMILESCc1cc([N+](=O)[O-])cc(S(=O)O)c1Cl
InChIInChI=1S/C7H6ClNO4S/c1-4-2-5(9(10)11)3-6(7(4)8)14(12)13/h2-3H,1H3,(H,12,13)
InChIKeyUPHAKYHYXVDPEJ-UHFFFAOYSA-N
MW235.65 g/mol
LogP2.14
Rot. Bonds2

About 2-chloro-3-methyl-5-nitrobenzenesulfinic acid

2-chloro-3-methyl-5-nitrobenzenesulfinic acid (PubChem CID 165455387) has the molecular formula C7H6ClNO4S and a molecular weight of 235.65 g/mol. Its IUPAC name is 2-chloro-3-methyl-5-nitrobenzenesulfinic acid.

Molecular Properties

Compound Name2-chloro-3-methyl-5-nitrobenzenesulfinic acid
PubChem CID165455387
Molecular FormulaC7H6ClNO4S
Molecular Weight235.65 g/mol
Exact Mass234.97
IUPAC Name2-chloro-3-methyl-5-nitrobenzenesulfinic acid
SMILESCc1cc([N+](=O)[O-])cc(S(=O)O)c1Cl
InChIInChI=1S/C7H6ClNO4S/c1-4-2-5(9(10)11)3-6(7(4)8)14(12)13/h2-3H,1H3,(H,12,13)
InChIKeyUPHAKYHYXVDPEJ-UHFFFAOYSA-N
XLogP2.14
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.65
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-5-nitrobenzenesulfinic acid?
The IUPAC name of 2-chloro-3-methyl-5-nitrobenzenesulfinic acid (CID 165455387) is 2-chloro-3-methyl-5-nitrobenzenesulfinic acid.
What is the SMILES notation for 2-chloro-3-methyl-5-nitrobenzenesulfinic acid?
The canonical SMILES for 2-chloro-3-methyl-5-nitrobenzenesulfinic acid is Cc1cc([N+](=O)[O-])cc(S(=O)O)c1Cl.
What is the InChIKey of 2-chloro-3-methyl-5-nitrobenzenesulfinic acid?
The InChIKey is UPHAKYHYXVDPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO4S/c1-4-2-5(9(10)11)3-6(7(4)8)14(12)13/h2-3H,1H3,(H,12,13).
What are the key properties of 2-chloro-3-methyl-5-nitrobenzenesulfinic acid?
2-chloro-3-methyl-5-nitrobenzenesulfinic acid has a molecular weight of 235.65 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-5-nitrobenzenesulfinic acid is sourced from PubChem (CID 165455387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).