5-amino-3-(5-chloro-2-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol

C12H13ClFNO3S — CID 155462808

IUPAC5-amino-3-(5-chloro-2-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol
SMILESNC1C(O)C(Sc2cc(Cl)ccc2F)OC2COC21
InChIInChI=1S/C12H13ClFNO3S/c13-5-1-2-6(14)8(3-5)19-12-10(16)9(15)11-7(18-12)4-17-11/h1-3,7,9-12,16H,4,15H2
InChIKeyGPYUOIWHCWIRPG-UHFFFAOYSA-N
MW305.76 g/mol
LogP1.38
Rot. Bonds2

About 5-amino-3-(5-chloro-2-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol

5-amino-3-(5-chloro-2-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol (PubChem CID 155462808) has the molecular formula C12H13ClFNO3S and a molecular weight of 305.76 g/mol. Its IUPAC name is 5-amino-3-(5-chloro-2-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol.

Molecular Properties

Compound Name5-amino-3-(5-chloro-2-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol
PubChem CID155462808
Molecular FormulaC12H13ClFNO3S
Molecular Weight305.76 g/mol
Exact Mass305.03
IUPAC Name5-amino-3-(5-chloro-2-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol
SMILESNC1C(O)C(Sc2cc(Cl)ccc2F)OC2COC21
InChIInChI=1S/C12H13ClFNO3S/c13-5-1-2-6(14)8(3-5)19-12-10(16)9(15)11-7(18-12)4-17-11/h1-3,7,9-12,16H,4,15H2
InChIKeyGPYUOIWHCWIRPG-UHFFFAOYSA-N
XLogP1.38
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(5-chloro-2-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol?
The IUPAC name of 5-amino-3-(5-chloro-2-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol (CID 155462808) is 5-amino-3-(5-chloro-2-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol.
What is the SMILES notation for 5-amino-3-(5-chloro-2-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol?
The canonical SMILES for 5-amino-3-(5-chloro-2-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol is NC1C(O)C(Sc2cc(Cl)ccc2F)OC2COC21.
What is the InChIKey of 5-amino-3-(5-chloro-2-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol?
The InChIKey is GPYUOIWHCWIRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3S/c13-5-1-2-6(14)8(3-5)19-12-10(16)9(15)11-7(18-12)4-17-11/h1-3,7,9-12,16H,4,15H2.
What are the key properties of 5-amino-3-(5-chloro-2-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol?
5-amino-3-(5-chloro-2-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol has a molecular weight of 305.76 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(5-chloro-2-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol is sourced from PubChem (CID 155462808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).