3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid

C27H24F3NO4S — CID 142815813

IUPAC3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid
SMILESCS(=O)Nc1cc(C(=O)O)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)c1
InChIInChI=1S/C27H24F3NO4S/c1-36(34)31-21-13-18(12-19(14-21)26(32)33)22-8-5-9-23(22)24-15-20(27(28,29)30)10-11-25(24)35-16-17-6-3-2-4-7-17/h2-4,6-7,10-15,31H,5,8-9,16H2,1H3,(H,32,33)
InChIKeyYGLWOIQNXVLMMW-UHFFFAOYSA-N
MW515.55 g/mol
LogP6.78
Rot. Bonds8

About 3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid

3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid (PubChem CID 142815813) has the molecular formula C27H24F3NO4S and a molecular weight of 515.55 g/mol. Its IUPAC name is 3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid.

Molecular Properties

Compound Name3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid
PubChem CID142815813
Molecular FormulaC27H24F3NO4S
Molecular Weight515.55 g/mol
Exact Mass515.14
IUPAC Name3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid
SMILESCS(=O)Nc1cc(C(=O)O)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)c1
InChIInChI=1S/C27H24F3NO4S/c1-36(34)31-21-13-18(12-19(14-21)26(32)33)22-8-5-9-23(22)24-15-20(27(28,29)30)10-11-25(24)35-16-17-6-3-2-4-7-17/h2-4,6-7,10-15,31H,5,8-9,16H2,1H3,(H,32,33)
InChIKeyYGLWOIQNXVLMMW-UHFFFAOYSA-N
XLogP6.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-acetamido-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate
CID 58887631
3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid
CID 10151398
4-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]aniline
CID 141079399
3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-methylbenzoic acid
CID 91053902
3-(butanoylamino)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]phenyl]benzoic acid
CID 10030034
3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
CID 21112841
6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid
CID 11362994
3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]cyclopenten-1-yl]-5-(propanoylamino)benzoic acid
CID 10238772
ethane;ethyl 3-acetamido-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate
CID 142815831
6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 87627432
6-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-3-methylpyridine-2-carboxylic acid
CID 68931165
ethyl 4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoate;4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid
CID 158738327

Frequently Asked Questions

What is the IUPAC name of 3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid?
The IUPAC name of 3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid (CID 142815813) is 3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid.
What is the SMILES notation for 3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid?
The canonical SMILES for 3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid is CS(=O)Nc1cc(C(=O)O)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)c1.
What is the InChIKey of 3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid?
The InChIKey is YGLWOIQNXVLMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO4S/c1-36(34)31-21-13-18(12-19(14-21)26(32)33)22-8-5-9-23(22)24-15-20(27(28,29)30)10-11-25(24)35-16-17-6-3-2-4-7-17/h2-4,6-7,10-15,31H,5,8-9,16H2,1H3,(H,32,33).
What are the key properties of 3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid?
3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid has a molecular weight of 515.55 g/mol, XLogP of 6.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid is sourced from PubChem (CID 142815813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).