2-[4-[2-chloro-4-(1,3-thiazol-2-yl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol

C18H13ClF3NO3S2 — CID 59753149

IUPAC2-[4-[2-chloro-4-(1,3-thiazol-2-yl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(S(=O)(=O)c2ccc(-c3nccs3)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C18H13ClF3NO3S2/c1-17(24,18(20,21)22)12-3-5-13(6-4-12)28(25,26)15-7-2-11(10-14(15)19)16-23-8-9-27-16/h2-10,24H,1H3
InChIKeyLKRPIOZVXUCFFS-UHFFFAOYSA-N
MW447.89 g/mol
LogP5.07
Rot. Bonds4

About 2-[4-[2-chloro-4-(1,3-thiazol-2-yl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol

2-[4-[2-chloro-4-(1,3-thiazol-2-yl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 59753149) has the molecular formula C18H13ClF3NO3S2 and a molecular weight of 447.89 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(1,3-thiazol-2-yl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(1,3-thiazol-2-yl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID59753149
Molecular FormulaC18H13ClF3NO3S2
Molecular Weight447.89 g/mol
Exact Mass447.00
IUPAC Name2-[4-[2-chloro-4-(1,3-thiazol-2-yl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(S(=O)(=O)c2ccc(-c3nccs3)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C18H13ClF3NO3S2/c1-17(24,18(20,21)22)12-3-5-13(6-4-12)28(25,26)15-7-2-11(10-14(15)19)16-23-8-9-27-16/h2-10,24H,1H3
InChIKeyLKRPIOZVXUCFFS-UHFFFAOYSA-N
XLogP5.07
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.89
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-(1,3-thiazol-2-yl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[4-[2-chloro-4-(1,3-thiazol-2-yl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol (CID 59753149) is 2-[4-[2-chloro-4-(1,3-thiazol-2-yl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[4-[2-chloro-4-(1,3-thiazol-2-yl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-[2-chloro-4-(1,3-thiazol-2-yl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol is CC(O)(c1ccc(S(=O)(=O)c2ccc(-c3nccs3)cc2Cl)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-[2-chloro-4-(1,3-thiazol-2-yl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is LKRPIOZVXUCFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO3S2/c1-17(24,18(20,21)22)12-3-5-13(6-4-12)28(25,26)15-7-2-11(10-14(15)19)16-23-8-9-27-16/h2-10,24H,1H3.
What are the key properties of 2-[4-[2-chloro-4-(1,3-thiazol-2-yl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
2-[4-[2-chloro-4-(1,3-thiazol-2-yl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 447.89 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-(1,3-thiazol-2-yl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 59753149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).