4-[(4-methylphenyl)disulfanyl]benzoic acid

C14H12O2S2 — CID 137384713

IUPAC4-[(4-methylphenyl)disulfanyl]benzoic acid
SMILESCc1ccc(SSc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C14H12O2S2/c1-10-2-6-12(7-3-10)17-18-13-8-4-11(5-9-13)14(15)16/h2-9H,1H3,(H,15,16)
InChIKeyIOXAJNXMPLJYQN-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.49
Rot. Bonds4

About 4-[(4-methylphenyl)disulfanyl]benzoic acid

4-[(4-methylphenyl)disulfanyl]benzoic acid (PubChem CID 137384713) has the molecular formula C14H12O2S2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-[(4-methylphenyl)disulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-methylphenyl)disulfanyl]benzoic acid
PubChem CID137384713
Molecular FormulaC14H12O2S2
Molecular Weight276.38 g/mol
Exact Mass276.03
IUPAC Name4-[(4-methylphenyl)disulfanyl]benzoic acid
SMILESCc1ccc(SSc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C14H12O2S2/c1-10-2-6-12(7-3-10)17-18-13-8-4-11(5-9-13)14(15)16/h2-9H,1H3,(H,15,16)
InChIKeyIOXAJNXMPLJYQN-UHFFFAOYSA-N
XLogP4.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663
cobalt;methane;4-methylbenzoic acid;terephthalic acid;1,4-xylene
CID 158793119
acetic acid;4-methylbenzoic acid
CID 68925030
4-(methyldisulfanyl)benzoic acid
CID 88509406
4-methylbenzoic acid;molecular nitrogen;hydrochloride
CID 174650579
benzoic acid;4-methylbenzoic acid
CID 71272637
acetaldehyde;4-methylbenzoic acid
CID 88694515
acetonitrile;4-methylbenzoic acid
CID 174694292
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)disulfanyl]benzoic acid?
The IUPAC name of 4-[(4-methylphenyl)disulfanyl]benzoic acid (CID 137384713) is 4-[(4-methylphenyl)disulfanyl]benzoic acid.
What is the SMILES notation for 4-[(4-methylphenyl)disulfanyl]benzoic acid?
The canonical SMILES for 4-[(4-methylphenyl)disulfanyl]benzoic acid is Cc1ccc(SSc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)disulfanyl]benzoic acid?
The InChIKey is IOXAJNXMPLJYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2S2/c1-10-2-6-12(7-3-10)17-18-13-8-4-11(5-9-13)14(15)16/h2-9H,1H3,(H,15,16).
What are the key properties of 4-[(4-methylphenyl)disulfanyl]benzoic acid?
4-[(4-methylphenyl)disulfanyl]benzoic acid has a molecular weight of 276.38 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)disulfanyl]benzoic acid is sourced from PubChem (CID 137384713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).