3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid

C22H17ClF3NO4S — CID 167540316

IUPAC3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C(F)(F)F)c(Cl)cc2-n2cccc2)c1
InChIInChI=1S/C22H17ClF3NO4S/c23-18-11-19(27-7-1-2-8-27)15(9-17(18)22(24,25)26)12-32(30,31)20-10-14(21(28)29)5-6-16(20)13-3-4-13/h1-2,5-11,13H,3-4,12H2,(H,28,29)
InChIKeyBCFIHCWWGGVCNQ-UHFFFAOYSA-N
MW483.90 g/mol
LogP5.70
Rot. Bonds6

About 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid

3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (PubChem CID 167540316) has the molecular formula C22H17ClF3NO4S and a molecular weight of 483.90 g/mol. Its IUPAC name is 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
PubChem CID167540316
Molecular FormulaC22H17ClF3NO4S
Molecular Weight483.90 g/mol
Exact Mass483.05
IUPAC Name3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C(F)(F)F)c(Cl)cc2-n2cccc2)c1
InChIInChI=1S/C22H17ClF3NO4S/c23-18-11-19(27-7-1-2-8-27)15(9-17(18)22(24,25)26)12-32(30,31)20-10-14(21(28)29)5-6-16(20)13-3-4-13/h1-2,5-11,13H,3-4,12H2,(H,28,29)
InChIKeyBCFIHCWWGGVCNQ-UHFFFAOYSA-N
XLogP5.70
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.90
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (CID 167540316) is 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C(F)(F)F)c(Cl)cc2-n2cccc2)c1.
What is the InChIKey of 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The InChIKey is BCFIHCWWGGVCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3NO4S/c23-18-11-19(27-7-1-2-8-27)15(9-17(18)22(24,25)26)12-32(30,31)20-10-14(21(28)29)5-6-16(20)13-3-4-13/h1-2,5-11,13H,3-4,12H2,(H,28,29).
What are the key properties of 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid has a molecular weight of 483.90 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167540316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).