3-chlorosulfonyl-5-nitrobenzoic acid

C7H4ClNO6S — CID 43118889

IUPAC3-chlorosulfonyl-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C7H4ClNO6S/c8-16(14,15)6-2-4(7(10)11)1-5(3-6)9(12)13/h1-3H,(H,10,11)
InChIKeyWAEWUWLDBSNLMD-UHFFFAOYSA-N
MW265.63 g/mol
LogP1.22
Rot. Bonds3

About 3-chlorosulfonyl-5-nitrobenzoic acid

3-chlorosulfonyl-5-nitrobenzoic acid (PubChem CID 43118889) has the molecular formula C7H4ClNO6S and a molecular weight of 265.63 g/mol. Its IUPAC name is 3-chlorosulfonyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chlorosulfonyl-5-nitrobenzoic acid
PubChem CID43118889
Molecular FormulaC7H4ClNO6S
Molecular Weight265.63 g/mol
Exact Mass264.94
IUPAC Name3-chlorosulfonyl-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C7H4ClNO6S/c8-16(14,15)6-2-4(7(10)11)1-5(3-6)9(12)13/h1-3H,(H,10,11)
InChIKeyWAEWUWLDBSNLMD-UHFFFAOYSA-N
XLogP1.22
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.63
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-chlorosulfonyl-5-nitrobenzoic acid?
The IUPAC name of 3-chlorosulfonyl-5-nitrobenzoic acid (CID 43118889) is 3-chlorosulfonyl-5-nitrobenzoic acid.
What is the SMILES notation for 3-chlorosulfonyl-5-nitrobenzoic acid?
The canonical SMILES for 3-chlorosulfonyl-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-chlorosulfonyl-5-nitrobenzoic acid?
The InChIKey is WAEWUWLDBSNLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO6S/c8-16(14,15)6-2-4(7(10)11)1-5(3-6)9(12)13/h1-3H,(H,10,11).
What are the key properties of 3-chlorosulfonyl-5-nitrobenzoic acid?
3-chlorosulfonyl-5-nitrobenzoic acid has a molecular weight of 265.63 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorosulfonyl-5-nitrobenzoic acid is sourced from PubChem (CID 43118889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).