(1S,2S,4S)-2-[(4-chloro-2-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid

C19H17Cl2FO5S — CID 68793898

IUPAC(1S,2S,4S)-2-[(4-chloro-2-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H](S(=O)(=O)c2ccccc2Cl)C[C@@H]1OCc1ccc(Cl)cc1F
InChIInChI=1S/C19H17Cl2FO5S/c20-12-6-5-11(16(22)7-12)10-27-17-9-13(8-14(17)19(23)24)28(25,26)18-4-2-1-3-15(18)21/h1-7,13-14,17H,8-10H2,(H,23,24)/t13-,14-,17-/m0/s1
InChIKeyNAGJQNBAHXAXHP-ZQIUZPCESA-N
MW447.31 g/mol
LogP4.35
Rot. Bonds6

About (1S,2S,4S)-2-[(4-chloro-2-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid

(1S,2S,4S)-2-[(4-chloro-2-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid (PubChem CID 68793898) has the molecular formula C19H17Cl2FO5S and a molecular weight of 447.31 g/mol. Its IUPAC name is (1S,2S,4S)-2-[(4-chloro-2-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S)-2-[(4-chloro-2-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid
PubChem CID68793898
Molecular FormulaC19H17Cl2FO5S
Molecular Weight447.31 g/mol
Exact Mass446.02
IUPAC Name(1S,2S,4S)-2-[(4-chloro-2-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H](S(=O)(=O)c2ccccc2Cl)C[C@@H]1OCc1ccc(Cl)cc1F
InChIInChI=1S/C19H17Cl2FO5S/c20-12-6-5-11(16(22)7-12)10-27-17-9-13(8-14(17)19(23)24)28(25,26)18-4-2-1-3-15(18)21/h1-7,13-14,17H,8-10H2,(H,23,24)/t13-,14-,17-/m0/s1
InChIKeyNAGJQNBAHXAXHP-ZQIUZPCESA-N
XLogP4.35
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-[(4-chloro-2-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,4S)-2-[(4-chloro-2-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid (CID 68793898) is (1S,2S,4S)-2-[(4-chloro-2-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,4S)-2-[(4-chloro-2-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,4S)-2-[(4-chloro-2-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid is O=C(O)[C@H]1C[C@H](S(=O)(=O)c2ccccc2Cl)C[C@@H]1OCc1ccc(Cl)cc1F.
What is the InChIKey of (1S,2S,4S)-2-[(4-chloro-2-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is NAGJQNBAHXAXHP-ZQIUZPCESA-N. The full InChI is InChI=1S/C19H17Cl2FO5S/c20-12-6-5-11(16(22)7-12)10-27-17-9-13(8-14(17)19(23)24)28(25,26)18-4-2-1-3-15(18)21/h1-7,13-14,17H,8-10H2,(H,23,24)/t13-,14-,17-/m0/s1.
What are the key properties of (1S,2S,4S)-2-[(4-chloro-2-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid?
(1S,2S,4S)-2-[(4-chloro-2-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 447.31 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-[(4-chloro-2-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 68793898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).