2-methyl-4-[[[(Z)-3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]prop-1-enyl]disulfanyl]methyl]benzoic acid

C20H19F3O4S3 — CID 166729242

IUPAC2-methyl-4-[[[(Z)-3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]prop-1-enyl]disulfanyl]methyl]benzoic acid
SMILESCc1cc(CSS/C=C\CS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)ccc1C(=O)O
InChIInChI=1S/C20H19F3O4S3/c1-14-11-16(5-8-18(14)19(24)25)12-29-28-9-2-10-30(26,27)13-15-3-6-17(7-4-15)20(21,22)23/h2-9,11H,10,12-13H2,1H3,(H,24,25)/b9-2-
InChIKeyDQYYKJULVZFTMF-MBXJOHMKSA-N
MW476.56 g/mol
LogP5.72
Rot. Bonds9

About 2-methyl-4-[[[(Z)-3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]prop-1-enyl]disulfanyl]methyl]benzoic acid

2-methyl-4-[[[(Z)-3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]prop-1-enyl]disulfanyl]methyl]benzoic acid (PubChem CID 166729242) has the molecular formula C20H19F3O4S3 and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-methyl-4-[[[(Z)-3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]prop-1-enyl]disulfanyl]methyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[[(Z)-3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]prop-1-enyl]disulfanyl]methyl]benzoic acid
PubChem CID166729242
Molecular FormulaC20H19F3O4S3
Molecular Weight476.56 g/mol
Exact Mass476.04
IUPAC Name2-methyl-4-[[[(Z)-3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]prop-1-enyl]disulfanyl]methyl]benzoic acid
SMILESCc1cc(CSS/C=C\CS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)ccc1C(=O)O
InChIInChI=1S/C20H19F3O4S3/c1-14-11-16(5-8-18(14)19(24)25)12-29-28-9-2-10-30(26,27)13-15-3-6-17(7-4-15)20(21,22)23/h2-9,11H,10,12-13H2,1H3,(H,24,25)/b9-2-
InChIKeyDQYYKJULVZFTMF-MBXJOHMKSA-N
XLogP5.72
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[[[(Z)-3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]prop-1-enyl]disulfanyl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[[(Z)-3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]prop-1-enyl]disulfanyl]methyl]benzoic acid?
The IUPAC name of 2-methyl-4-[[[(Z)-3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]prop-1-enyl]disulfanyl]methyl]benzoic acid (CID 166729242) is 2-methyl-4-[[[(Z)-3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]prop-1-enyl]disulfanyl]methyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[[[(Z)-3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]prop-1-enyl]disulfanyl]methyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[[[(Z)-3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]prop-1-enyl]disulfanyl]methyl]benzoic acid is Cc1cc(CSS/C=C\CS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[[[(Z)-3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]prop-1-enyl]disulfanyl]methyl]benzoic acid?
The InChIKey is DQYYKJULVZFTMF-MBXJOHMKSA-N. The full InChI is InChI=1S/C20H19F3O4S3/c1-14-11-16(5-8-18(14)19(24)25)12-29-28-9-2-10-30(26,27)13-15-3-6-17(7-4-15)20(21,22)23/h2-9,11H,10,12-13H2,1H3,(H,24,25)/b9-2-.
What are the key properties of 2-methyl-4-[[[(Z)-3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]prop-1-enyl]disulfanyl]methyl]benzoic acid?
2-methyl-4-[[[(Z)-3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]prop-1-enyl]disulfanyl]methyl]benzoic acid has a molecular weight of 476.56 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[[(Z)-3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]prop-1-enyl]disulfanyl]methyl]benzoic acid is sourced from PubChem (CID 166729242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).