3,3-difluoro-2-[4-[(3R)-3-(4-fluorophenyl)sulfonylpyrrol-3-yl]phenyl]prop-2-enoic acid

C19H12F3NO4S — CID 174821517

IUPAC3,3-difluoro-2-[4-[(3R)-3-(4-fluorophenyl)sulfonylpyrrol-3-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)C(=C(F)F)c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)C=CN=C2)cc1
InChIInChI=1S/C19H12F3NO4S/c20-14-5-7-15(8-6-14)28(26,27)19(9-10-23-11-19)13-3-1-12(2-4-13)16(17(21)22)18(24)25/h1-11H,(H,24,25)/t19-/m0/s1
InChIKeyBNXCABNNQSOXGE-IBGZPJMESA-N
MW407.37 g/mol
LogP3.79
Rot. Bonds5

About 3,3-difluoro-2-[4-[(3R)-3-(4-fluorophenyl)sulfonylpyrrol-3-yl]phenyl]prop-2-enoic acid

3,3-difluoro-2-[4-[(3R)-3-(4-fluorophenyl)sulfonylpyrrol-3-yl]phenyl]prop-2-enoic acid (PubChem CID 174821517) has the molecular formula C19H12F3NO4S and a molecular weight of 407.37 g/mol. Its IUPAC name is 3,3-difluoro-2-[4-[(3R)-3-(4-fluorophenyl)sulfonylpyrrol-3-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3,3-difluoro-2-[4-[(3R)-3-(4-fluorophenyl)sulfonylpyrrol-3-yl]phenyl]prop-2-enoic acid
PubChem CID174821517
Molecular FormulaC19H12F3NO4S
Molecular Weight407.37 g/mol
Exact Mass407.04
IUPAC Name3,3-difluoro-2-[4-[(3R)-3-(4-fluorophenyl)sulfonylpyrrol-3-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)C(=C(F)F)c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)C=CN=C2)cc1
InChIInChI=1S/C19H12F3NO4S/c20-14-5-7-15(8-6-14)28(26,27)19(9-10-23-11-19)13-3-1-12(2-4-13)16(17(21)22)18(24)25/h1-11H,(H,24,25)/t19-/m0/s1
InChIKeyBNXCABNNQSOXGE-IBGZPJMESA-N
XLogP3.79
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-3,3-difluoroprop-2-enoic acid
CID 174823027
1-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 43519379
(5S)-5-(4-fluorophenyl)sulfonyl-1,2-dihydropyrrole-5-carboxylic acid
CID 122455974
4-(4-fluorobenzoyl)benzenesulfonic acid
CID 139945300
2-fluoro-3-(4-fluorophenyl)but-2-enoic acid
CID 79729079
1-(4-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid
CID 43519383
(Z)-3-(4-fluorophenyl)-2-methylbut-2-enoic acid
CID 91998911
2-[4-(4-fluorophenyl)azepin-4-yl]acetic acid
CID 69030916
(4-fluorophenyl)-triphenyl-λ4-sulfane
CID 121305957
tris(4-fluorophenyl)-phenyl-λ4-sulfane
CID 118643814
4-[(4-fluorophenyl)sulfamoyl]benzoic acid
CID 2345459
(3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid
CID 174821526

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-[4-[(3R)-3-(4-fluorophenyl)sulfonylpyrrol-3-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3,3-difluoro-2-[4-[(3R)-3-(4-fluorophenyl)sulfonylpyrrol-3-yl]phenyl]prop-2-enoic acid (CID 174821517) is 3,3-difluoro-2-[4-[(3R)-3-(4-fluorophenyl)sulfonylpyrrol-3-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3,3-difluoro-2-[4-[(3R)-3-(4-fluorophenyl)sulfonylpyrrol-3-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3,3-difluoro-2-[4-[(3R)-3-(4-fluorophenyl)sulfonylpyrrol-3-yl]phenyl]prop-2-enoic acid is O=C(O)C(=C(F)F)c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)C=CN=C2)cc1.
What is the InChIKey of 3,3-difluoro-2-[4-[(3R)-3-(4-fluorophenyl)sulfonylpyrrol-3-yl]phenyl]prop-2-enoic acid?
The InChIKey is BNXCABNNQSOXGE-IBGZPJMESA-N. The full InChI is InChI=1S/C19H12F3NO4S/c20-14-5-7-15(8-6-14)28(26,27)19(9-10-23-11-19)13-3-1-12(2-4-13)16(17(21)22)18(24)25/h1-11H,(H,24,25)/t19-/m0/s1.
What are the key properties of 3,3-difluoro-2-[4-[(3R)-3-(4-fluorophenyl)sulfonylpyrrol-3-yl]phenyl]prop-2-enoic acid?
3,3-difluoro-2-[4-[(3R)-3-(4-fluorophenyl)sulfonylpyrrol-3-yl]phenyl]prop-2-enoic acid has a molecular weight of 407.37 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-[4-[(3R)-3-(4-fluorophenyl)sulfonylpyrrol-3-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 174821517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).