(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid

C22H19ClF3NO6S — CID 130397399

About (5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid

(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 130397399) has the molecular formula C22H19ClF3NO6S and a molecular weight of 517.91 g/mol. Its IUPAC name is (5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid
• PubChem CID: 130397399
• Molecular Formula: C22H19ClF3NO6S
• Molecular Weight: 517.91 g/mol
• Exact Mass: 517.06
• IUPAC Name: (5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid
• SMILES: O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2C3CC[C@H]2CC(O)(C(=O)O)C3)c1
• InChI: InChI=1S/C22H19ClF3NO6S/c23-14-4-3-10(20(28)27-13-6-15(24)18(26)16(25)7-13)5-17(14)34(32,33)19-11-1-2-12(19)9-22(31,8-11)21(29)30/h3-7,11-12,19,31H,1-2,8-9H2,(H,27,28)(H,29,30)/t11-,12?,19?,22?/m0/s1
• InChIKey: GTDWSBGPFRSMRX-XBMNDYMYSA-N
• XLogP: 3.79
• TPSA: 120.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.91
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid?

The IUPAC name of (5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid (CID 130397399) is (5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid.

What is the SMILES notation for (5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid?

The canonical SMILES for (5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2C3CC[C@H]2CC(O)(C(=O)O)C3)c1.

What is the InChIKey of (5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid?

The InChIKey is GTDWSBGPFRSMRX-XBMNDYMYSA-N. The full InChI is InChI=1S/C22H19ClF3NO6S/c23-14-4-3-10(20(28)27-13-6-15(24)18(26)16(25)7-13)5-17(14)34(32,33)19-11-1-2-12(19)9-22(31,8-11)21(29)30/h3-7,11-12,19,31H,1-2,8-9H2,(H,27,28)(H,29,30)/t11-,12?,19?,22?/m0/s1.

What are the key properties of (5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid?

(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 517.91 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 130397399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).