3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxybenzamide

C12H14ClNO4S — CID 81040556

IUPAC3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxybenzamide
SMILESO=C(NCC1CCCS1(=O)=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C12H14ClNO4S/c13-10-6-8(3-4-11(10)15)12(16)14-7-9-2-1-5-19(9,17)18/h3-4,6,9,15H,1-2,5,7H2,(H,14,16)
InChIKeyMYSGPMRWFZGLNO-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.35
Rot. Bonds3

About 3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxybenzamide

3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxybenzamide (PubChem CID 81040556) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is 3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxybenzamide
PubChem CID81040556
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxybenzamide
SMILESO=C(NCC1CCCS1(=O)=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C12H14ClNO4S/c13-10-6-8(3-4-11(10)15)12(16)14-7-9-2-1-5-19(9,17)18/h3-4,6,9,15H,1-2,5,7H2,(H,14,16)
InChIKeyMYSGPMRWFZGLNO-UHFFFAOYSA-N
XLogP1.35
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitrobenzamide
CID 81042706
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-hydroxybenzamide
CID 106502019
N-[(1,1-dioxothiolan-2-yl)methyl]-2,5-dihydroxybenzamide
CID 107723405
3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81041972
3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81039516
4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81038480
3-bromo-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 103827085
3-chloro-4-hydroxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62539853
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-4-carboxamide
CID 81039827
3-chloro-N-[(4-ethylcyclohexyl)methyl]-4-hydroxybenzamide
CID 47441341
3-(2,5-dimethylpyrrol-1-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methoxybenzamide
CID 102561014
3-chloro-N-(2-chloro-3-ethylpentyl)-4-hydroxybenzamide
CID 106287730

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxybenzamide (CID 81040556) is 3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxybenzamide is O=C(NCC1CCCS1(=O)=O)c1ccc(O)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxybenzamide?
The InChIKey is MYSGPMRWFZGLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c13-10-6-8(3-4-11(10)15)12(16)14-7-9-2-1-5-19(9,17)18/h3-4,6,9,15H,1-2,5,7H2,(H,14,16).
What are the key properties of 3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxybenzamide?
3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxybenzamide has a molecular weight of 303.77 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxybenzamide is sourced from PubChem (CID 81040556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).