(1R,2R,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid

C16H18ClF3O6S — CID 68790791

IUPAC(1R,2R,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(OC(C)C(F)(F)F)cc2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C16H18ClF3O6S/c1-8(16(18,19)20)26-9-3-4-14(12(17)5-9)27(23,24)10-6-11(15(21)22)13(7-10)25-2/h3-5,8,10-11,13H,6-7H2,1-2H3,(H,21,22)/t8?,10-,11-,13-/m1/s1
InChIKeyMDRIDUOFHDCEBW-QKDUFKDQSA-N
MW430.83 g/mol
LogP3.32
Rot. Bonds6

About (1R,2R,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid

(1R,2R,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid (PubChem CID 68790791) has the molecular formula C16H18ClF3O6S and a molecular weight of 430.83 g/mol. Its IUPAC name is (1R,2R,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
PubChem CID68790791
Molecular FormulaC16H18ClF3O6S
Molecular Weight430.83 g/mol
Exact Mass430.05
IUPAC Name(1R,2R,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(OC(C)C(F)(F)F)cc2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C16H18ClF3O6S/c1-8(16(18,19)20)26-9-3-4-14(12(17)5-9)27(23,24)10-6-11(15(21)22)13(7-10)25-2/h3-5,8,10-11,13H,6-7H2,1-2H3,(H,21,22)/t8?,10-,11-,13-/m1/s1
InChIKeyMDRIDUOFHDCEBW-QKDUFKDQSA-N
XLogP3.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.83
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid (CID 68790791) is (1R,2R,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid is CO[C@@H]1C[C@H](S(=O)(=O)c2ccc(OC(C)C(F)(F)F)cc2Cl)C[C@H]1C(=O)O.
What is the InChIKey of (1R,2R,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?
The InChIKey is MDRIDUOFHDCEBW-QKDUFKDQSA-N. The full InChI is InChI=1S/C16H18ClF3O6S/c1-8(16(18,19)20)26-9-3-4-14(12(17)5-9)27(23,24)10-6-11(15(21)22)13(7-10)25-2/h3-5,8,10-11,13H,6-7H2,1-2H3,(H,21,22)/t8?,10-,11-,13-/m1/s1.
What are the key properties of (1R,2R,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?
(1R,2R,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid has a molecular weight of 430.83 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 68790791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).