4-(2-cyano-4-iodophenyl)sulfanylbenzoic acid

C14H8INO2S — CID 91877878

IUPAC4-(2-cyano-4-iodophenyl)sulfanylbenzoic acid
SMILESN#Cc1cc(I)ccc1Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H8INO2S/c15-11-3-6-13(10(7-11)8-16)19-12-4-1-9(2-5-12)14(17)18/h1-7H,(H,17,18)
InChIKeyCXFMZTBBVBYEOB-UHFFFAOYSA-N
MW381.19 g/mol
LogP4.01
Rot. Bonds3

About 4-(2-cyano-4-iodophenyl)sulfanylbenzoic acid

4-(2-cyano-4-iodophenyl)sulfanylbenzoic acid (PubChem CID 91877878) has the molecular formula C14H8INO2S and a molecular weight of 381.19 g/mol. Its IUPAC name is 4-(2-cyano-4-iodophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(2-cyano-4-iodophenyl)sulfanylbenzoic acid
PubChem CID91877878
Molecular FormulaC14H8INO2S
Molecular Weight381.19 g/mol
Exact Mass380.93
IUPAC Name4-(2-cyano-4-iodophenyl)sulfanylbenzoic acid
SMILESN#Cc1cc(I)ccc1Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H8INO2S/c15-11-3-6-13(10(7-11)8-16)19-12-4-1-9(2-5-12)14(17)18/h1-7H,(H,17,18)
InChIKeyCXFMZTBBVBYEOB-UHFFFAOYSA-N
XLogP4.01
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 54.01
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-amino-2-cyanophenyl)sulfanylbenzoic acid
CID 91879996
3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid
CID 91878249
4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid
CID 91878665
2-(4-cyanophenyl)sulfanyl-5-iodobenzoic acid
CID 91877821
4-(4-iodo-2-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877880
4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid
CID 82008402
2-cyano-5-(4-iodophenyl)sulfanylbenzoic acid
CID 91877792
5-ethyl-2-(4-iodophenyl)sulfanylbenzonitrile
CID 91878144
4-(4-iodophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid
CID 91877871
5-(4-bromo-2-cyanophenyl)sulfanyl-2-methylbenzoic acid
CID 114892333
methyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate
CID 91879425
4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878266

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-4-iodophenyl)sulfanylbenzoic acid?
The IUPAC name of 4-(2-cyano-4-iodophenyl)sulfanylbenzoic acid (CID 91877878) is 4-(2-cyano-4-iodophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(2-cyano-4-iodophenyl)sulfanylbenzoic acid?
The canonical SMILES for 4-(2-cyano-4-iodophenyl)sulfanylbenzoic acid is N#Cc1cc(I)ccc1Sc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-cyano-4-iodophenyl)sulfanylbenzoic acid?
The InChIKey is CXFMZTBBVBYEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8INO2S/c15-11-3-6-13(10(7-11)8-16)19-12-4-1-9(2-5-12)14(17)18/h1-7H,(H,17,18).
What are the key properties of 4-(2-cyano-4-iodophenyl)sulfanylbenzoic acid?
4-(2-cyano-4-iodophenyl)sulfanylbenzoic acid has a molecular weight of 381.19 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-4-iodophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91877878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).