(1R,2S)-7-(difluoromethylsulfonyl)-4-(3,5-difluorophenoxy)-2,3-dihydro-1H-indene-1,2-diol

C16H12F4O5S — CID 122506320

IUPAC(1R,2S)-7-(difluoromethylsulfonyl)-4-(3,5-difluorophenoxy)-2,3-dihydro-1H-indene-1,2-diol
SMILESO=S(=O)(c1ccc(Oc2cc(F)cc(F)c2)c2c1[C@@H](O)[C@@H](O)C2)C(F)F
InChIInChI=1S/C16H12F4O5S/c17-7-3-8(18)5-9(4-7)25-12-1-2-13(26(23,24)16(19)20)14-10(12)6-11(21)15(14)22/h1-5,11,15-16,21-22H,6H2/t11-,15-/m0/s1
InChIKeyCWMYWNYNBLNOGV-NHYWBVRUSA-N
MW392.33 g/mol
LogP2.70
Rot. Bonds4

About (1R,2S)-7-(difluoromethylsulfonyl)-4-(3,5-difluorophenoxy)-2,3-dihydro-1H-indene-1,2-diol

(1R,2S)-7-(difluoromethylsulfonyl)-4-(3,5-difluorophenoxy)-2,3-dihydro-1H-indene-1,2-diol (PubChem CID 122506320) has the molecular formula C16H12F4O5S and a molecular weight of 392.33 g/mol. Its IUPAC name is (1R,2S)-7-(difluoromethylsulfonyl)-4-(3,5-difluorophenoxy)-2,3-dihydro-1H-indene-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-7-(difluoromethylsulfonyl)-4-(3,5-difluorophenoxy)-2,3-dihydro-1H-indene-1,2-diol
PubChem CID122506320
Molecular FormulaC16H12F4O5S
Molecular Weight392.33 g/mol
Exact Mass392.03
IUPAC Name(1R,2S)-7-(difluoromethylsulfonyl)-4-(3,5-difluorophenoxy)-2,3-dihydro-1H-indene-1,2-diol
SMILESO=S(=O)(c1ccc(Oc2cc(F)cc(F)c2)c2c1[C@@H](O)[C@@H](O)C2)C(F)F
InChIInChI=1S/C16H12F4O5S/c17-7-3-8(18)5-9(4-7)25-12-1-2-13(26(23,24)16(19)20)14-10(12)6-11(21)15(14)22/h1-5,11,15-16,21-22H,6H2/t11-,15-/m0/s1
InChIKeyCWMYWNYNBLNOGV-NHYWBVRUSA-N
XLogP2.70
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-7-(difluoromethylsulfonyl)-4-(3,5-difluorophenoxy)-2,3-dihydro-1H-indene-1,2-diol?
The IUPAC name of (1R,2S)-7-(difluoromethylsulfonyl)-4-(3,5-difluorophenoxy)-2,3-dihydro-1H-indene-1,2-diol (CID 122506320) is (1R,2S)-7-(difluoromethylsulfonyl)-4-(3,5-difluorophenoxy)-2,3-dihydro-1H-indene-1,2-diol.
What is the SMILES notation for (1R,2S)-7-(difluoromethylsulfonyl)-4-(3,5-difluorophenoxy)-2,3-dihydro-1H-indene-1,2-diol?
The canonical SMILES for (1R,2S)-7-(difluoromethylsulfonyl)-4-(3,5-difluorophenoxy)-2,3-dihydro-1H-indene-1,2-diol is O=S(=O)(c1ccc(Oc2cc(F)cc(F)c2)c2c1[C@@H](O)[C@@H](O)C2)C(F)F.
What is the InChIKey of (1R,2S)-7-(difluoromethylsulfonyl)-4-(3,5-difluorophenoxy)-2,3-dihydro-1H-indene-1,2-diol?
The InChIKey is CWMYWNYNBLNOGV-NHYWBVRUSA-N. The full InChI is InChI=1S/C16H12F4O5S/c17-7-3-8(18)5-9(4-7)25-12-1-2-13(26(23,24)16(19)20)14-10(12)6-11(21)15(14)22/h1-5,11,15-16,21-22H,6H2/t11-,15-/m0/s1.
What are the key properties of (1R,2S)-7-(difluoromethylsulfonyl)-4-(3,5-difluorophenoxy)-2,3-dihydro-1H-indene-1,2-diol?
(1R,2S)-7-(difluoromethylsulfonyl)-4-(3,5-difluorophenoxy)-2,3-dihydro-1H-indene-1,2-diol has a molecular weight of 392.33 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-7-(difluoromethylsulfonyl)-4-(3,5-difluorophenoxy)-2,3-dihydro-1H-indene-1,2-diol is sourced from PubChem (CID 122506320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).