4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol

C16H14ClF2O4PS — CID 123735158

IUPAC4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol
SMILESCS(=O)(=O)c1ccc(Oc2cc(F)cc(Cl)c2)c2c1C(O)C(F)(P)C2
InChIInChI=1S/C16H14ClF2O4PS/c1-25(21,22)13-3-2-12(11-7-16(19,24)15(20)14(11)13)23-10-5-8(17)4-9(18)6-10/h2-6,15,20H,7,24H2,1H3
InChIKeyZHURGVCIGHMXAR-UHFFFAOYSA-N
MW406.77 g/mol
LogP3.81
Rot. Bonds3

About 4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol

4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol (PubChem CID 123735158) has the molecular formula C16H14ClF2O4PS and a molecular weight of 406.77 g/mol. Its IUPAC name is 4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol
PubChem CID123735158
Molecular FormulaC16H14ClF2O4PS
Molecular Weight406.77 g/mol
Exact Mass406.00
IUPAC Name4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol
SMILESCS(=O)(=O)c1ccc(Oc2cc(F)cc(Cl)c2)c2c1C(O)C(F)(P)C2
InChIInChI=1S/C16H14ClF2O4PS/c1-25(21,22)13-3-2-12(11-7-16(19,24)15(20)14(11)13)23-10-5-8(17)4-9(18)6-10/h2-6,15,20H,7,24H2,1H3
InChIKeyZHURGVCIGHMXAR-UHFFFAOYSA-N
XLogP3.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.77
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol?
The IUPAC name of 4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol (CID 123735158) is 4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol.
What is the SMILES notation for 4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol?
The canonical SMILES for 4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol is CS(=O)(=O)c1ccc(Oc2cc(F)cc(Cl)c2)c2c1C(O)C(F)(P)C2.
What is the InChIKey of 4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol?
The InChIKey is ZHURGVCIGHMXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2O4PS/c1-25(21,22)13-3-2-12(11-7-16(19,24)15(20)14(11)13)23-10-5-8(17)4-9(18)6-10/h2-6,15,20H,7,24H2,1H3.
What are the key properties of 4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol?
4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol has a molecular weight of 406.77 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol is sourced from PubChem (CID 123735158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).