2-chlorosulfonyl-4-iodobenzoic acid

C7H4ClIO4S — CID 87913785

IUPAC2-chlorosulfonyl-4-iodobenzoic acid
SMILESO=C(O)c1ccc(I)cc1S(=O)(=O)Cl
InChIInChI=1S/C7H4ClIO4S/c8-14(12,13)6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)
InChIKeyXYJBGVCVWJFTME-UHFFFAOYSA-N
MW346.53 g/mol
LogP1.92
Rot. Bonds2

About 2-chlorosulfonyl-4-iodobenzoic acid

2-chlorosulfonyl-4-iodobenzoic acid (PubChem CID 87913785) has the molecular formula C7H4ClIO4S and a molecular weight of 346.53 g/mol. Its IUPAC name is 2-chlorosulfonyl-4-iodobenzoic acid.

Molecular Properties

Compound Name2-chlorosulfonyl-4-iodobenzoic acid
PubChem CID87913785
Molecular FormulaC7H4ClIO4S
Molecular Weight346.53 g/mol
Exact Mass345.86
IUPAC Name2-chlorosulfonyl-4-iodobenzoic acid
SMILESO=C(O)c1ccc(I)cc1S(=O)(=O)Cl
InChIInChI=1S/C7H4ClIO4S/c8-14(12,13)6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)
InChIKeyXYJBGVCVWJFTME-UHFFFAOYSA-N
XLogP1.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.53
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chlorosulfonyl-4-iodobenzoic acid?
The IUPAC name of 2-chlorosulfonyl-4-iodobenzoic acid (CID 87913785) is 2-chlorosulfonyl-4-iodobenzoic acid.
What is the SMILES notation for 2-chlorosulfonyl-4-iodobenzoic acid?
The canonical SMILES for 2-chlorosulfonyl-4-iodobenzoic acid is O=C(O)c1ccc(I)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-chlorosulfonyl-4-iodobenzoic acid?
The InChIKey is XYJBGVCVWJFTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClIO4S/c8-14(12,13)6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11).
What are the key properties of 2-chlorosulfonyl-4-iodobenzoic acid?
2-chlorosulfonyl-4-iodobenzoic acid has a molecular weight of 346.53 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorosulfonyl-4-iodobenzoic acid is sourced from PubChem (CID 87913785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).