[4-(methylcarbamoyl)phenyl]methanesulfinic acid

C9H11NO3S — CID 165455405

IUPAC[4-(methylcarbamoyl)phenyl]methanesulfinic acid
SMILESCNC(=O)c1ccc(CS(=O)O)cc1
InChIInChI=1S/C9H11NO3S/c1-10-9(11)8-4-2-7(3-5-8)6-14(12)13/h2-5H,6H2,1H3,(H,10,11)(H,12,13)
InChIKeyHGCPTPNBEKXHQH-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.77
Rot. Bonds3

About [4-(methylcarbamoyl)phenyl]methanesulfinic acid

[4-(methylcarbamoyl)phenyl]methanesulfinic acid (PubChem CID 165455405) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is [4-(methylcarbamoyl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-(methylcarbamoyl)phenyl]methanesulfinic acid
PubChem CID165455405
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name[4-(methylcarbamoyl)phenyl]methanesulfinic acid
SMILESCNC(=O)c1ccc(CS(=O)O)cc1
InChIInChI=1S/C9H11NO3S/c1-10-9(11)8-4-2-7(3-5-8)6-14(12)13/h2-5H,6H2,1H3,(H,10,11)(H,12,13)
InChIKeyHGCPTPNBEKXHQH-UHFFFAOYSA-N
XLogP0.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-(phosphanylmethyl)benzamide
CID 143273405
ethane;N-methyl-4-(2-oxopropyl)benzamide
CID 170580328
ethane;N-methyl-4-[(2-methylhydrazinyl)methyl]benzamide
CID 153377467
4-[(carbamoylamino)methyl]-N-methylbenzamide
CID 39969427
4-[[4-(hydroxymethyl)phenyl]methylsulfanylmethyl]-N-methylbenzamide
CID 110006835
N-methyl-4-[(2-methylpropan-2-yl)oxymethyl]benzamide
CID 138647840
sodium [4-(methylcarbamoyl)phenyl]methanesulfonate
CID 59940234
2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylamino]-3-oxopropanoic acid
CID 114898130
4-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-N-methylbenzamide
CID 111469022
ethane;N-methyl-4-[(propanoylamino)methyl]benzamide
CID 145404666
N-methylbenzamide
CID 11954
4-[(2-fluoroanilino)methyl]-N-methylbenzamide
CID 54888541

Frequently Asked Questions

What is the IUPAC name of [4-(methylcarbamoyl)phenyl]methanesulfinic acid?
The IUPAC name of [4-(methylcarbamoyl)phenyl]methanesulfinic acid (CID 165455405) is [4-(methylcarbamoyl)phenyl]methanesulfinic acid.
What is the SMILES notation for [4-(methylcarbamoyl)phenyl]methanesulfinic acid?
The canonical SMILES for [4-(methylcarbamoyl)phenyl]methanesulfinic acid is CNC(=O)c1ccc(CS(=O)O)cc1.
What is the InChIKey of [4-(methylcarbamoyl)phenyl]methanesulfinic acid?
The InChIKey is HGCPTPNBEKXHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-10-9(11)8-4-2-7(3-5-8)6-14(12)13/h2-5H,6H2,1H3,(H,10,11)(H,12,13).
What are the key properties of [4-(methylcarbamoyl)phenyl]methanesulfinic acid?
[4-(methylcarbamoyl)phenyl]methanesulfinic acid has a molecular weight of 213.26 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylcarbamoyl)phenyl]methanesulfinic acid is sourced from PubChem (CID 165455405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).