(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(1,1-dioxothian-4-yl)oxycyclopentane-1-carboxylic acid

C18H20BrF3O7S2 — CID 68789569

IUPAC(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(1,1-dioxothian-4-yl)oxycyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C[C@@H]1OC1CCS(=O)(=O)CC1
InChIInChI=1S/C18H20BrF3O7S2/c19-10-1-2-16(14(7-10)18(20,21)22)31(27,28)12-8-13(17(23)24)15(9-12)29-11-3-5-30(25,26)6-4-11/h1-2,7,11-13,15H,3-6,8-9H2,(H,23,24)/t12-,13-,15-/m0/s1
InChIKeyDBFBWAPBWHEUGF-YDHLFZDLSA-N
MW549.38 g/mol
LogP3.07
Rot. Bonds5

About (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(1,1-dioxothian-4-yl)oxycyclopentane-1-carboxylic acid

(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(1,1-dioxothian-4-yl)oxycyclopentane-1-carboxylic acid (PubChem CID 68789569) has the molecular formula C18H20BrF3O7S2 and a molecular weight of 549.38 g/mol. Its IUPAC name is (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(1,1-dioxothian-4-yl)oxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(1,1-dioxothian-4-yl)oxycyclopentane-1-carboxylic acid
PubChem CID68789569
Molecular FormulaC18H20BrF3O7S2
Molecular Weight549.38 g/mol
Exact Mass547.98
IUPAC Name(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(1,1-dioxothian-4-yl)oxycyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C[C@@H]1OC1CCS(=O)(=O)CC1
InChIInChI=1S/C18H20BrF3O7S2/c19-10-1-2-16(14(7-10)18(20,21)22)31(27,28)12-8-13(17(23)24)15(9-12)29-11-3-5-30(25,26)6-4-11/h1-2,7,11-13,15H,3-6,8-9H2,(H,23,24)/t12-,13-,15-/m0/s1
InChIKeyDBFBWAPBWHEUGF-YDHLFZDLSA-N
XLogP3.07
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(1,1-dioxothian-4-yl)oxycyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(1,1-dioxothian-4-yl)oxycyclopentane-1-carboxylic acid (CID 68789569) is (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(1,1-dioxothian-4-yl)oxycyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(1,1-dioxothian-4-yl)oxycyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(1,1-dioxothian-4-yl)oxycyclopentane-1-carboxylic acid is O=C(O)[C@H]1C[C@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C[C@@H]1OC1CCS(=O)(=O)CC1.
What is the InChIKey of (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(1,1-dioxothian-4-yl)oxycyclopentane-1-carboxylic acid?
The InChIKey is DBFBWAPBWHEUGF-YDHLFZDLSA-N. The full InChI is InChI=1S/C18H20BrF3O7S2/c19-10-1-2-16(14(7-10)18(20,21)22)31(27,28)12-8-13(17(23)24)15(9-12)29-11-3-5-30(25,26)6-4-11/h1-2,7,11-13,15H,3-6,8-9H2,(H,23,24)/t12-,13-,15-/m0/s1.
What are the key properties of (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(1,1-dioxothian-4-yl)oxycyclopentane-1-carboxylic acid?
(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(1,1-dioxothian-4-yl)oxycyclopentane-1-carboxylic acid has a molecular weight of 549.38 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(1,1-dioxothian-4-yl)oxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 68789569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).