butyl 9,10,10-trioxothioxanthene-3-carboxylate

C18H16O5S — CID 11067912

IUPACbutyl 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C18H16O5S/c1-2-3-10-23-18(20)12-8-9-14-16(11-12)24(21,22)15-7-5-4-6-13(15)17(14)19/h4-9,11H,2-3,10H2,1H3
InChIKeyVPHNRQQKPBDXOE-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.02
Rot. Bonds4

About butyl 9,10,10-trioxothioxanthene-3-carboxylate

butyl 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 11067912) has the molecular formula C18H16O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is butyl 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Namebutyl 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID11067912
Molecular FormulaC18H16O5S
Molecular Weight344.39 g/mol
Exact Mass344.07
IUPAC Namebutyl 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C18H16O5S/c1-2-3-10-23-18(20)12-8-9-14-16(11-12)24(21,22)15-7-5-4-6-13(15)17(14)19/h4-9,11H,2-3,10H2,1H3
InChIKeyVPHNRQQKPBDXOE-UHFFFAOYSA-N
XLogP3.02
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-Oxo-9H-thioxanthene-3-carboxylic acid 10,10-dioxide
CID 40118
1,3-Diarylprop-2-yn-1-one, 13p
CID 11559217
methyl 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate
CID 14776662
(1-Amino-1-oxopropan-2-yl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 4851674
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
Benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1310026
[2-(Methylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4848676
9,10,10-Trioxo-7-propan-2-ylthioxanthene-3-carboxylic acid
CID 44531238
(2-Amino-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 3451338
2-(2-Methyl-propane-2-sulfonyl)-benzoic acid methyl ester
CID 804109
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
4-[4-Hydroxy-5-[(2-isopropylphenyl)thio]-6-oxo-6H-pyran-2-yl]benzoic acid ethyl ester
CID 54731822

Frequently Asked Questions

What is the IUPAC name of butyl 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of butyl 9,10,10-trioxothioxanthene-3-carboxylate (CID 11067912) is butyl 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for butyl 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for butyl 9,10,10-trioxothioxanthene-3-carboxylate is CCCCOC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of butyl 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is VPHNRQQKPBDXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5S/c1-2-3-10-23-18(20)12-8-9-14-16(11-12)24(21,22)15-7-5-4-6-13(15)17(14)19/h4-9,11H,2-3,10H2,1H3.
What are the key properties of butyl 9,10,10-trioxothioxanthene-3-carboxylate?
butyl 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 11067912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).