7-chloro-1,2,3,4-tetrafluorophenoxathiine

C12H3ClF4OS — CID 102111149

IUPAC7-chloro-1,2,3,4-tetrafluorophenoxathiine
SMILESFc1c(F)c(F)c2c(c1F)Oc1cc(Cl)ccc1S2
InChIInChI=1S/C12H3ClF4OS/c13-4-1-2-6-5(3-4)18-11-9(16)7(14)8(15)10(17)12(11)19-6/h1-3H
InChIKeyNQBVXDWFUSFZSA-UHFFFAOYSA-N
MW306.67 g/mol
LogP5.15
Rot. Bonds

About 7-chloro-1,2,3,4-tetrafluorophenoxathiine

7-chloro-1,2,3,4-tetrafluorophenoxathiine (PubChem CID 102111149) has the molecular formula C12H3ClF4OS and a molecular weight of 306.67 g/mol. Its IUPAC name is 7-chloro-1,2,3,4-tetrafluorophenoxathiine.

Molecular Properties

Compound Name7-chloro-1,2,3,4-tetrafluorophenoxathiine
PubChem CID102111149
Molecular FormulaC12H3ClF4OS
Molecular Weight306.67 g/mol
Exact Mass305.95
IUPAC Name7-chloro-1,2,3,4-tetrafluorophenoxathiine
SMILESFc1c(F)c(F)c2c(c1F)Oc1cc(Cl)ccc1S2
InChIInChI=1S/C12H3ClF4OS/c13-4-1-2-6-5(3-4)18-11-9(16)7(14)8(15)10(17)12(11)19-6/h1-3H
InChIKeyNQBVXDWFUSFZSA-UHFFFAOYSA-N
XLogP5.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.67
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 7-chloro-1,2,3,4-tetrafluorophenoxathiine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Chlorophenoxathiin
CID 139114
3-Chlorophenoxathiine
CID 458319
2-Fluorophenoxathiin
CID 137218
Phenoxathiin, 2,8-difluoro-
CID 186095
Phenoxathiin, 2,8-dichloro-
CID 186693
3-Fluorophenoxathiine
CID 18687752
2,3,7,8-Tetrachlorophenoxathiine
CID 1719985
Tetrafluorophenoxathiine
CID 72695961
2-Chloro-8-fluorophenoxathiine
CID 85865693
1-(4-Chlorophenoxy)-2-(4-chlorophenyl)sulfanyl-4-fluorobenzene
CID 134956104
Monochlorophenoxathiin
CID 85746700
3-Chlorophenoxathiine 10,10-dioxide
CID 458325

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1,2,3,4-tetrafluorophenoxathiine?
The IUPAC name of 7-chloro-1,2,3,4-tetrafluorophenoxathiine (CID 102111149) is 7-chloro-1,2,3,4-tetrafluorophenoxathiine.
What is the SMILES notation for 7-chloro-1,2,3,4-tetrafluorophenoxathiine?
The canonical SMILES for 7-chloro-1,2,3,4-tetrafluorophenoxathiine is Fc1c(F)c(F)c2c(c1F)Oc1cc(Cl)ccc1S2.
What is the InChIKey of 7-chloro-1,2,3,4-tetrafluorophenoxathiine?
The InChIKey is NQBVXDWFUSFZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3ClF4OS/c13-4-1-2-6-5(3-4)18-11-9(16)7(14)8(15)10(17)12(11)19-6/h1-3H.
What are the key properties of 7-chloro-1,2,3,4-tetrafluorophenoxathiine?
7-chloro-1,2,3,4-tetrafluorophenoxathiine has a molecular weight of 306.67 g/mol, XLogP of 5.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1,2,3,4-tetrafluorophenoxathiine is sourced from PubChem (CID 102111149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).