4-[(4-iodophenyl)methylsulfonyl]benzoic acid

C14H11IO4S — CID 65478427

IUPAC4-[(4-iodophenyl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cc2ccc(I)cc2)cc1
InChIInChI=1S/C14H11IO4S/c15-12-5-1-10(2-6-12)9-20(18,19)13-7-3-11(4-8-13)14(16)17/h1-8H,9H2,(H,16,17)
InChIKeySADPUOFYAIRWHP-UHFFFAOYSA-N
MW402.21 g/mol
LogP2.96
Rot. Bonds4

About 4-[(4-iodophenyl)methylsulfonyl]benzoic acid

4-[(4-iodophenyl)methylsulfonyl]benzoic acid (PubChem CID 65478427) has the molecular formula C14H11IO4S and a molecular weight of 402.21 g/mol. Its IUPAC name is 4-[(4-iodophenyl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-iodophenyl)methylsulfonyl]benzoic acid
PubChem CID65478427
Molecular FormulaC14H11IO4S
Molecular Weight402.21 g/mol
Exact Mass401.94
IUPAC Name4-[(4-iodophenyl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cc2ccc(I)cc2)cc1
InChIInChI=1S/C14H11IO4S/c15-12-5-1-10(2-6-12)9-20(18,19)13-7-3-11(4-8-13)14(16)17/h1-8H,9H2,(H,16,17)
InChIKeySADPUOFYAIRWHP-UHFFFAOYSA-N
XLogP2.96
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.21
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
5-[(4-iodophenyl)methylsulfonyl]-2-methylbenzoic acid
CID 65479461
4-[(3,5-dimethylphenyl)methylsulfonyl]benzoic acid
CID 61030223
4-[(E)-2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzoic acid
CID 11258895
4-iodobenzoic acid;nickel
CID 54603201
4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid
CID 107881342
4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid
CID 62646802
4-[(3-methylphenyl)methylsulfonyl]benzoic acid
CID 24710637
4-[[4-[(4-hydroxyphenyl)methylsulfonyl]phenyl]sulfonylmethyl]phenol
CID 70503031
4-(benzylsulfonylmethyl)benzoic acid
CID 43444416
4-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid
CID 112640645
N-(2-benzamidophenyl)-4-(benzenesulfonylmethyl)benzamide
CID 55934258

Frequently Asked Questions

What is the IUPAC name of 4-[(4-iodophenyl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-[(4-iodophenyl)methylsulfonyl]benzoic acid (CID 65478427) is 4-[(4-iodophenyl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-[(4-iodophenyl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-[(4-iodophenyl)methylsulfonyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)Cc2ccc(I)cc2)cc1.
What is the InChIKey of 4-[(4-iodophenyl)methylsulfonyl]benzoic acid?
The InChIKey is SADPUOFYAIRWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IO4S/c15-12-5-1-10(2-6-12)9-20(18,19)13-7-3-11(4-8-13)14(16)17/h1-8H,9H2,(H,16,17).
What are the key properties of 4-[(4-iodophenyl)methylsulfonyl]benzoic acid?
4-[(4-iodophenyl)methylsulfonyl]benzoic acid has a molecular weight of 402.21 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-iodophenyl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 65478427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).