6-(4-chlorophenyl)-4-oxo-1H-isothiochromene-1-carboxylic acid

C16H11ClO3S — CID 10615551

IUPAC6-(4-chlorophenyl)-4-oxo-1H-isothiochromene-1-carboxylic acid
SMILESO=C1CSC(C(=O)O)c2ccc(-c3ccc(Cl)cc3)cc21
InChIInChI=1S/C16H11ClO3S/c17-11-4-1-9(2-5-11)10-3-6-12-13(7-10)14(18)8-21-15(12)16(19)20/h1-7,15H,8H2,(H,19,20)
InChIKeySOSCCCWCEUKOBR-UHFFFAOYSA-N
MW318.78 g/mol
LogP4.06
Rot. Bonds2

About 6-(4-chlorophenyl)-4-oxo-1H-isothiochromene-1-carboxylic acid

6-(4-chlorophenyl)-4-oxo-1H-isothiochromene-1-carboxylic acid (PubChem CID 10615551) has the molecular formula C16H11ClO3S and a molecular weight of 318.78 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-oxo-1H-isothiochromene-1-carboxylic acid.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4-oxo-1H-isothiochromene-1-carboxylic acid
PubChem CID10615551
Molecular FormulaC16H11ClO3S
Molecular Weight318.78 g/mol
Exact Mass318.01
IUPAC Name6-(4-chlorophenyl)-4-oxo-1H-isothiochromene-1-carboxylic acid
SMILESO=C1CSC(C(=O)O)c2ccc(-c3ccc(Cl)cc3)cc21
InChIInChI=1S/C16H11ClO3S/c17-11-4-1-9(2-5-11)10-3-6-12-13(7-10)14(18)8-21-15(12)16(19)20/h1-7,15H,8H2,(H,19,20)
InChIKeySOSCCCWCEUKOBR-UHFFFAOYSA-N
XLogP4.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6,7-dimethoxy-4-oxo-1H-isothiochromene-1-carboxylic acid
CID 10778296
(1R,3aS,8bR)-7-(4-chlorophenyl)-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid
CID 101098502
3-(4-chlorophenyl)benzoic acid
CID 2757419
6-(4-chlorophenyl)-1-hydroxy-2,3-dihydroindole-2-carboxylic acid
CID 174666733
7-(4-chlorophenyl)-2H-thiochromene-3-carboxylic acid
CID 68666588
1-bromo-2-(4-chlorophenyl)-4-phenylbenzene
CID 166487719
4-[5-(4-chlorophenyl)-2-methylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one
CID 77179631
N-(4-chlorophenyl)-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxamide
CID 57137379
7-chloro-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
CID 115035223
2-[[3-(4-chlorophenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 21084805
1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 46872742
2-[4-(4-chlorophenyl)phenyl]-2-hydroxyacetic acid
CID 19793104

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4-oxo-1H-isothiochromene-1-carboxylic acid?
The IUPAC name of 6-(4-chlorophenyl)-4-oxo-1H-isothiochromene-1-carboxylic acid (CID 10615551) is 6-(4-chlorophenyl)-4-oxo-1H-isothiochromene-1-carboxylic acid.
What is the SMILES notation for 6-(4-chlorophenyl)-4-oxo-1H-isothiochromene-1-carboxylic acid?
The canonical SMILES for 6-(4-chlorophenyl)-4-oxo-1H-isothiochromene-1-carboxylic acid is O=C1CSC(C(=O)O)c2ccc(-c3ccc(Cl)cc3)cc21.
What is the InChIKey of 6-(4-chlorophenyl)-4-oxo-1H-isothiochromene-1-carboxylic acid?
The InChIKey is SOSCCCWCEUKOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO3S/c17-11-4-1-9(2-5-11)10-3-6-12-13(7-10)14(18)8-21-15(12)16(19)20/h1-7,15H,8H2,(H,19,20).
What are the key properties of 6-(4-chlorophenyl)-4-oxo-1H-isothiochromene-1-carboxylic acid?
6-(4-chlorophenyl)-4-oxo-1H-isothiochromene-1-carboxylic acid has a molecular weight of 318.78 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4-oxo-1H-isothiochromene-1-carboxylic acid is sourced from PubChem (CID 10615551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).