3-[(4-iodophenyl)methylsulfonyl]propanoic acid

C10H11IO4S — CID 65478630

IUPAC3-[(4-iodophenyl)methylsulfonyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)Cc1ccc(I)cc1
InChIInChI=1S/C10H11IO4S/c11-9-3-1-8(2-4-9)7-16(14,15)6-5-10(12)13/h1-4H,5-7H2,(H,12,13)
InChIKeyFBBNTRDTJZQFSU-UHFFFAOYSA-N
MW354.17 g/mol
LogP1.68
Rot. Bonds5

About 3-[(4-iodophenyl)methylsulfonyl]propanoic acid

3-[(4-iodophenyl)methylsulfonyl]propanoic acid (PubChem CID 65478630) has the molecular formula C10H11IO4S and a molecular weight of 354.17 g/mol. Its IUPAC name is 3-[(4-iodophenyl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-iodophenyl)methylsulfonyl]propanoic acid
PubChem CID65478630
Molecular FormulaC10H11IO4S
Molecular Weight354.17 g/mol
Exact Mass353.94
IUPAC Name3-[(4-iodophenyl)methylsulfonyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)Cc1ccc(I)cc1
InChIInChI=1S/C10H11IO4S/c11-9-3-1-8(2-4-9)7-16(14,15)6-5-10(12)13/h1-4H,5-7H2,(H,12,13)
InChIKeyFBBNTRDTJZQFSU-UHFFFAOYSA-N
XLogP1.68
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 51.68
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

2-[(4-iodophenyl)methylsulfonyl]ethanamine
CID 81173403
5-[(4-fluorophenyl)methylsulfonyl]pentanoic acid
CID 82182690
8-benzylsulfonyloctanoic acid
CID 66874848
4-(4-iodophenyl)butanoic acid
CID 4645427
3-benzylsulfonylpropanamide;hydrochloride
CID 142652348
6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid
CID 117097982
4-[[4-[(4-chloro-4-oxobutyl)sulfonylmethyl]phenyl]methylsulfonyl]butanoyl chloride
CID 101056141
2-[4-(ethylsulfonylmethyl)phenyl]acetic acid
CID 105345558
4-[(4-iodophenyl)methylsulfonyl]benzoic acid
CID 65478427
4-(3-hydroxypropylsulfonylmethyl)benzoic acid
CID 82181897
1,4-bis(2-bromoethylsulfonylmethyl)benzene
CID 66588969
3-[(2,4,6-trimethylphenyl)methylsulfonyl]propanoic acid
CID 62543115

Frequently Asked Questions

What is the IUPAC name of 3-[(4-iodophenyl)methylsulfonyl]propanoic acid?
The IUPAC name of 3-[(4-iodophenyl)methylsulfonyl]propanoic acid (CID 65478630) is 3-[(4-iodophenyl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 3-[(4-iodophenyl)methylsulfonyl]propanoic acid?
The canonical SMILES for 3-[(4-iodophenyl)methylsulfonyl]propanoic acid is O=C(O)CCS(=O)(=O)Cc1ccc(I)cc1.
What is the InChIKey of 3-[(4-iodophenyl)methylsulfonyl]propanoic acid?
The InChIKey is FBBNTRDTJZQFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO4S/c11-9-3-1-8(2-4-9)7-16(14,15)6-5-10(12)13/h1-4H,5-7H2,(H,12,13).
What are the key properties of 3-[(4-iodophenyl)methylsulfonyl]propanoic acid?
3-[(4-iodophenyl)methylsulfonyl]propanoic acid has a molecular weight of 354.17 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-iodophenyl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 65478630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).