1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopentane-1-carboxylic acid

C13H12O4S — CID 117414967

IUPAC1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc3sc(=O)oc23)CCCC1
InChIInChI=1S/C13H12O4S/c14-11(15)13(6-1-2-7-13)8-4-3-5-9-10(8)17-12(16)18-9/h3-5H,1-2,6-7H2,(H,14,15)
InChIKeyHECBPVJTPROZPD-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.75
Rot. Bonds2

About 1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopentane-1-carboxylic acid

1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopentane-1-carboxylic acid (PubChem CID 117414967) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopentane-1-carboxylic acid
PubChem CID117414967
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc3sc(=O)oc23)CCCC1
InChIInChI=1S/C13H12O4S/c14-11(15)13(6-1-2-7-13)8-4-3-5-9-10(8)17-12(16)18-9/h3-5H,1-2,6-7H2,(H,14,15)
InChIKeyHECBPVJTPROZPD-UHFFFAOYSA-N
XLogP2.75
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid
CID 117378690
7-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one
CID 117370122
1-(2-oxo-1,3-benzoxathiol-5-yl)cyclopentane-1-carboxylic acid
CID 117414970
1-(1,3-benzothiazol-4-yl)cyclopentane-1-carboxylic acid
CID 117370863
1-(2-hydroxy-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117344782
1-(2,3-dimethyl-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid
CID 117433800
1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117344540
1-(3-methyl-1,2-benzoxazol-4-yl)cyclopentane-1-carboxylic acid
CID 117364856
1-(2-aminophenyl)cyclohexane-1-carboxylic acid
CID 106702481
1-[2-hydroxy-3-(hydroxymethyl)phenyl]cyclopentane-1-carboxylic acid
CID 117344777
1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680
1-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)cyclopentane-1-carboxylic acid
CID 117401838

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopentane-1-carboxylic acid (CID 117414967) is 1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopentane-1-carboxylic acid is O=C(O)C1(c2cccc3sc(=O)oc23)CCCC1.
What is the InChIKey of 1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopentane-1-carboxylic acid?
The InChIKey is HECBPVJTPROZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c14-11(15)13(6-1-2-7-13)8-4-3-5-9-10(8)17-12(16)18-9/h3-5H,1-2,6-7H2,(H,14,15).
What are the key properties of 1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopentane-1-carboxylic acid?
1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopentane-1-carboxylic acid has a molecular weight of 264.30 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117414967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).