(1S)-4-(3-chlorophenyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol

C16H10ClF5O3S — CID 122515464

IUPAC(1S)-4-(3-chlorophenyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
SMILESO=S(=O)(c1ccc(-c2cccc(Cl)c2)c2c1[C@H](O)C(F)(F)C2)C(F)(F)F
InChIInChI=1S/C16H10ClF5O3S/c17-9-3-1-2-8(6-9)10-4-5-12(26(24,25)16(20,21)22)13-11(10)7-15(18,19)14(13)23/h1-6,14,23H,7H2/t14-/m0/s1
InChIKeySSJTZFMAPKKAEQ-AWEZNQCLSA-N
MW412.76 g/mol
LogP4.53
Rot. Bonds2

About (1S)-4-(3-chlorophenyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol

(1S)-4-(3-chlorophenyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol (PubChem CID 122515464) has the molecular formula C16H10ClF5O3S and a molecular weight of 412.76 g/mol. Its IUPAC name is (1S)-4-(3-chlorophenyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name(1S)-4-(3-chlorophenyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
PubChem CID122515464
Molecular FormulaC16H10ClF5O3S
Molecular Weight412.76 g/mol
Exact Mass412.00
IUPAC Name(1S)-4-(3-chlorophenyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
SMILESO=S(=O)(c1ccc(-c2cccc(Cl)c2)c2c1[C@H](O)C(F)(F)C2)C(F)(F)F
InChIInChI=1S/C16H10ClF5O3S/c17-9-3-1-2-8(6-9)10-4-5-12(26(24,25)16(20,21)22)13-11(10)7-15(18,19)14(13)23/h1-6,14,23H,7H2/t14-/m0/s1
InChIKeySSJTZFMAPKKAEQ-AWEZNQCLSA-N
XLogP4.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.76
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-(3-chlorophenyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The IUPAC name of (1S)-4-(3-chlorophenyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol (CID 122515464) is (1S)-4-(3-chlorophenyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol.
What is the SMILES notation for (1S)-4-(3-chlorophenyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The canonical SMILES for (1S)-4-(3-chlorophenyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol is O=S(=O)(c1ccc(-c2cccc(Cl)c2)c2c1[C@H](O)C(F)(F)C2)C(F)(F)F.
What is the InChIKey of (1S)-4-(3-chlorophenyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The InChIKey is SSJTZFMAPKKAEQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H10ClF5O3S/c17-9-3-1-2-8(6-9)10-4-5-12(26(24,25)16(20,21)22)13-11(10)7-15(18,19)14(13)23/h1-6,14,23H,7H2/t14-/m0/s1.
What are the key properties of (1S)-4-(3-chlorophenyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
(1S)-4-(3-chlorophenyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol has a molecular weight of 412.76 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-(3-chlorophenyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol is sourced from PubChem (CID 122515464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).