2-(7-chloro-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid

C16H13ClO4S — CID 54184602

IUPAC2-(7-chloro-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)Cc1cc(Cl)ccc1S2(=O)=O
InChIInChI=1S/C16H13ClO4S/c1-9(16(18)19)10-2-4-14-11(6-10)7-12-8-13(17)3-5-15(12)22(14,20)21/h2-6,8-9H,7H2,1H3,(H,18,19)
InChIKeyPEFHNIGKXUPGGC-UHFFFAOYSA-N
MW336.80 g/mol
LogP3.27
Rot. Bonds2

About 2-(7-chloro-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid

2-(7-chloro-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid (PubChem CID 54184602) has the molecular formula C16H13ClO4S and a molecular weight of 336.80 g/mol. Its IUPAC name is 2-(7-chloro-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(7-chloro-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid
PubChem CID54184602
Molecular FormulaC16H13ClO4S
Molecular Weight336.80 g/mol
Exact Mass336.02
IUPAC Name2-(7-chloro-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)Cc1cc(Cl)ccc1S2(=O)=O
InChIInChI=1S/C16H13ClO4S/c1-9(16(18)19)10-2-4-14-11(6-10)7-12-8-13(17)3-5-15(12)22(14,20)21/h2-6,8-9H,7H2,1H3,(H,18,19)
InChIKeyPEFHNIGKXUPGGC-UHFFFAOYSA-N
XLogP3.27
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-bromo-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid
CID 54093671
2-(7-fluoro-5,5,10,10-tetraoxothianthren-2-yl)propanoic acid
CID 54323540
2-(6-chloro-9H-fluoren-2-yl)propanoic acid;chloroplatinum;(2-methanidylcyclohexyl)azanide
CID 159571197
(2S)-2-(6-chloro-9-methylcarbazol-2-yl)propanoic acid
CID 124518181
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
(2S)-2-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid
CID 95438818
(2R)-2-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid
CID 95438819
2-[4-(3-chlorophenyl)-3-fluorophenyl]propanoic acid
CID 11572691
2-(7-fluoro-10-oxo-9H-thioxanthen-2-yl)propanoic acid
CID 54557701
2-(3-chloro-4-propan-2-ylphenyl)propanoic acid
CID 84791168
2-(9-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanoic acid
CID 12740035
2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid
CID 117387283

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid?
The IUPAC name of 2-(7-chloro-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid (CID 54184602) is 2-(7-chloro-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid.
What is the SMILES notation for 2-(7-chloro-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid?
The canonical SMILES for 2-(7-chloro-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid is CC(C(=O)O)c1ccc2c(c1)Cc1cc(Cl)ccc1S2(=O)=O.
What is the InChIKey of 2-(7-chloro-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid?
The InChIKey is PEFHNIGKXUPGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO4S/c1-9(16(18)19)10-2-4-14-11(6-10)7-12-8-13(17)3-5-15(12)22(14,20)21/h2-6,8-9H,7H2,1H3,(H,18,19).
What are the key properties of 2-(7-chloro-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid?
2-(7-chloro-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid has a molecular weight of 336.80 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid is sourced from PubChem (CID 54184602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).