2-[2-chloro-5-(4-iodophenyl)sulfanylphenyl]acetic acid

C14H10ClIO2S — CID 91876752

IUPAC2-[2-chloro-5-(4-iodophenyl)sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1cc(Sc2ccc(I)cc2)ccc1Cl
InChIInChI=1S/C14H10ClIO2S/c15-13-6-5-12(7-9(13)8-14(17)18)19-11-3-1-10(16)2-4-11/h1-7H,8H2,(H,17,18)
InChIKeyQNLKFQITNBFJKQ-UHFFFAOYSA-N
MW404.66 g/mol
LogP4.72
Rot. Bonds4

About 2-[2-chloro-5-(4-iodophenyl)sulfanylphenyl]acetic acid

2-[2-chloro-5-(4-iodophenyl)sulfanylphenyl]acetic acid (PubChem CID 91876752) has the molecular formula C14H10ClIO2S and a molecular weight of 404.66 g/mol. Its IUPAC name is 2-[2-chloro-5-(4-iodophenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-5-(4-iodophenyl)sulfanylphenyl]acetic acid
PubChem CID91876752
Molecular FormulaC14H10ClIO2S
Molecular Weight404.66 g/mol
Exact Mass403.91
IUPAC Name2-[2-chloro-5-(4-iodophenyl)sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1cc(Sc2ccc(I)cc2)ccc1Cl
InChIInChI=1S/C14H10ClIO2S/c15-13-6-5-12(7-9(13)8-14(17)18)19-11-3-1-10(16)2-4-11/h1-7H,8H2,(H,17,18)
InChIKeyQNLKFQITNBFJKQ-UHFFFAOYSA-N
XLogP4.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.66
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4-iodophenyl)sulfanyl-2-methoxyphenyl]acetic acid
CID 91877906
2-[2-chloro-5-(3,5-dimethoxyphenyl)sulfanylphenyl]acetic acid
CID 15512442
2-[4-(4-bromo-3-chlorophenyl)sulfanylphenyl]acetic acid
CID 91877480
4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid
CID 91878693
2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid
CID 91876949
2-[5-(4-chlorophenyl)sulfanyl-2-cyanophenyl]acetic acid
CID 91876764
1,4-bis[(4-iodophenyl)sulfanyl]benzene
CID 102405852
2-amino-5-(4-iodophenyl)sulfanylbenzoic acid
CID 91879941
2-[4-(3-fluoro-4-iodophenyl)sulfanylphenyl]acetic acid
CID 91878000
5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
CID 91878004
4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
CID 91878695
2-amino-4-(4-iodophenyl)sulfanylbenzoic acid
CID 91877851

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(4-iodophenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[2-chloro-5-(4-iodophenyl)sulfanylphenyl]acetic acid (CID 91876752) is 2-[2-chloro-5-(4-iodophenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[2-chloro-5-(4-iodophenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[2-chloro-5-(4-iodophenyl)sulfanylphenyl]acetic acid is O=C(O)Cc1cc(Sc2ccc(I)cc2)ccc1Cl.
What is the InChIKey of 2-[2-chloro-5-(4-iodophenyl)sulfanylphenyl]acetic acid?
The InChIKey is QNLKFQITNBFJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClIO2S/c15-13-6-5-12(7-9(13)8-14(17)18)19-11-3-1-10(16)2-4-11/h1-7H,8H2,(H,17,18).
What are the key properties of 2-[2-chloro-5-(4-iodophenyl)sulfanylphenyl]acetic acid?
2-[2-chloro-5-(4-iodophenyl)sulfanylphenyl]acetic acid has a molecular weight of 404.66 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(4-iodophenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 91876752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).