5-[(4-iodophenyl)methylsulfonyl]-2-methylbenzoic acid

C15H13IO4S — CID 65479461

IUPAC5-[(4-iodophenyl)methylsulfonyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)Cc2ccc(I)cc2)cc1C(=O)O
InChIInChI=1S/C15H13IO4S/c1-10-2-7-13(8-14(10)15(17)18)21(19,20)9-11-3-5-12(16)6-4-11/h2-8H,9H2,1H3,(H,17,18)
InChIKeyCDYWROZNJFHGIL-UHFFFAOYSA-N
MW416.24 g/mol
LogP3.27
Rot. Bonds4

About 5-[(4-iodophenyl)methylsulfonyl]-2-methylbenzoic acid

5-[(4-iodophenyl)methylsulfonyl]-2-methylbenzoic acid (PubChem CID 65479461) has the molecular formula C15H13IO4S and a molecular weight of 416.24 g/mol. Its IUPAC name is 5-[(4-iodophenyl)methylsulfonyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(4-iodophenyl)methylsulfonyl]-2-methylbenzoic acid
PubChem CID65479461
Molecular FormulaC15H13IO4S
Molecular Weight416.24 g/mol
Exact Mass415.96
IUPAC Name5-[(4-iodophenyl)methylsulfonyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)Cc2ccc(I)cc2)cc1C(=O)O
InChIInChI=1S/C15H13IO4S/c1-10-2-7-13(8-14(10)15(17)18)21(19,20)9-11-3-5-12(16)6-4-11/h2-8H,9H2,1H3,(H,17,18)
InChIKeyCDYWROZNJFHGIL-UHFFFAOYSA-N
XLogP3.27
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 53.27
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-iodophenyl)methylsulfonyl]benzoic acid
CID 65478427
5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid
CID 80694446
5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid
CID 43323805
5-hexylsulfonyl-2-methylbenzoic acid
CID 43323351
5-(chlorosulfonylmethyl)-2-methylbenzoic acid
CID 117374912
5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
CID 43140723
5-benzylsulfonyl-2-methoxybenzoic acid
CID 23202792
2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 107090467
[5-[(4-chlorophenyl)methylsulfonyl]-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 152814620
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
2-methyl-5-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]benzoic acid
CID 103002790
5-[ethyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 43263312

Frequently Asked Questions

What is the IUPAC name of 5-[(4-iodophenyl)methylsulfonyl]-2-methylbenzoic acid?
The IUPAC name of 5-[(4-iodophenyl)methylsulfonyl]-2-methylbenzoic acid (CID 65479461) is 5-[(4-iodophenyl)methylsulfonyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(4-iodophenyl)methylsulfonyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[(4-iodophenyl)methylsulfonyl]-2-methylbenzoic acid is Cc1ccc(S(=O)(=O)Cc2ccc(I)cc2)cc1C(=O)O.
What is the InChIKey of 5-[(4-iodophenyl)methylsulfonyl]-2-methylbenzoic acid?
The InChIKey is CDYWROZNJFHGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IO4S/c1-10-2-7-13(8-14(10)15(17)18)21(19,20)9-11-3-5-12(16)6-4-11/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 5-[(4-iodophenyl)methylsulfonyl]-2-methylbenzoic acid?
5-[(4-iodophenyl)methylsulfonyl]-2-methylbenzoic acid has a molecular weight of 416.24 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-iodophenyl)methylsulfonyl]-2-methylbenzoic acid is sourced from PubChem (CID 65479461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).