phenoxathiine-2-carbonyl chloride

C13H7ClO2S — CID 15259946

IUPACphenoxathiine-2-carbonyl chloride
SMILESO=C(Cl)c1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C13H7ClO2S/c14-13(15)8-5-6-10-12(7-8)17-11-4-2-1-3-9(11)16-10/h1-7H
InChIKeyPWVUGOYTNVTDHV-UHFFFAOYSA-N
MW262.72 g/mol
LogP4.32
Rot. Bonds1

About phenoxathiine-2-carbonyl chloride

phenoxathiine-2-carbonyl chloride (PubChem CID 15259946) has the molecular formula C13H7ClO2S and a molecular weight of 262.72 g/mol. Its IUPAC name is phenoxathiine-2-carbonyl chloride.

Molecular Properties

Compound Namephenoxathiine-2-carbonyl chloride
PubChem CID15259946
Molecular FormulaC13H7ClO2S
Molecular Weight262.72 g/mol
Exact Mass261.99
IUPAC Namephenoxathiine-2-carbonyl chloride
SMILESO=C(Cl)c1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C13H7ClO2S/c14-13(15)8-5-6-10-12(7-8)17-11-4-2-1-3-9(11)16-10/h1-7H
InChIKeyPWVUGOYTNVTDHV-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 515177
CID 515177
CID 467587
CID 467587
CID 515174
CID 515174
CID 78323856
CID 78323856
CID 78323858
CID 78323858
CID 78324154
CID 78324154
CID 515179
CID 515179
CID 615047
CID 615047
CID 614968
CID 614968
CID 11001202
CID 11001202
CID 176443608
CID 176443608
CID 820062
CID 820062

Frequently Asked Questions

What is the IUPAC name of phenoxathiine-2-carbonyl chloride?
The IUPAC name of phenoxathiine-2-carbonyl chloride (CID 15259946) is phenoxathiine-2-carbonyl chloride.
What is the SMILES notation for phenoxathiine-2-carbonyl chloride?
The canonical SMILES for phenoxathiine-2-carbonyl chloride is O=C(Cl)c1ccc2c(c1)Sc1ccccc1O2.
What is the InChIKey of phenoxathiine-2-carbonyl chloride?
The InChIKey is PWVUGOYTNVTDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClO2S/c14-13(15)8-5-6-10-12(7-8)17-11-4-2-1-3-9(11)16-10/h1-7H.
What are the key properties of phenoxathiine-2-carbonyl chloride?
phenoxathiine-2-carbonyl chloride has a molecular weight of 262.72 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenoxathiine-2-carbonyl chloride is sourced from PubChem (CID 15259946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).