(5-carbamoyl-2-methylphenyl)methanesulfinic acid

C9H11NO3S — CID 175241894

IUPAC(5-carbamoyl-2-methylphenyl)methanesulfinic acid
SMILESCc1ccc(C(N)=O)cc1CS(=O)O
InChIInChI=1S/C9H11NO3S/c1-6-2-3-7(9(10)11)4-8(6)5-14(12)13/h2-4H,5H2,1H3,(H2,10,11)(H,12,13)
InChIKeyISPSOJYHRXCDOT-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.82
Rot. Bonds3

About (5-carbamoyl-2-methylphenyl)methanesulfinic acid

(5-carbamoyl-2-methylphenyl)methanesulfinic acid (PubChem CID 175241894) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is (5-carbamoyl-2-methylphenyl)methanesulfinic acid.

Molecular Properties

Compound Name(5-carbamoyl-2-methylphenyl)methanesulfinic acid
PubChem CID175241894
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name(5-carbamoyl-2-methylphenyl)methanesulfinic acid
SMILESCc1ccc(C(N)=O)cc1CS(=O)O
InChIInChI=1S/C9H11NO3S/c1-6-2-3-7(9(10)11)4-8(6)5-14(12)13/h2-4H,5H2,1H3,(H2,10,11)(H,12,13)
InChIKeyISPSOJYHRXCDOT-UHFFFAOYSA-N
XLogP0.82
TPSA80.39 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 ≤ 50.82
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

(4-carbamoyl-2-methylphenyl)methanesulfinate
CID 70670718
3-chloro-4-methylbenzamide;ethane
CID 162191867
4-methyl-3-phosphanylbenzamide
CID 142140528
3-amino-4-(methylsulfinylmethyl)benzamide
CID 61289265
[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfinic acid
CID 174648868
4-[(dimethylamino)methyl]-3-methylbenzamide
CID 130557552
4-(4-methyl-3-propylphenyl)-4-oxobutanamide
CID 71160980
3,4-bis(fluoromethyl)benzamide
CID 90892252
3-amino-4-ethylbenzamide
CID 19977641
8-ethyl-7-methylnaphthalene-2-carboxamide
CID 142518693
2-[5-carbamoyl-N-(carboxymethyl)-2-methylanilino]acetic acid
CID 58135370
3,4-dimethylbenzamide;3,4-dimethylbenzoyl chloride;methane
CID 159802984

Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-2-methylphenyl)methanesulfinic acid?
The IUPAC name of (5-carbamoyl-2-methylphenyl)methanesulfinic acid (CID 175241894) is (5-carbamoyl-2-methylphenyl)methanesulfinic acid.
What is the SMILES notation for (5-carbamoyl-2-methylphenyl)methanesulfinic acid?
The canonical SMILES for (5-carbamoyl-2-methylphenyl)methanesulfinic acid is Cc1ccc(C(N)=O)cc1CS(=O)O.
What is the InChIKey of (5-carbamoyl-2-methylphenyl)methanesulfinic acid?
The InChIKey is ISPSOJYHRXCDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-6-2-3-7(9(10)11)4-8(6)5-14(12)13/h2-4H,5H2,1H3,(H2,10,11)(H,12,13).
What are the key properties of (5-carbamoyl-2-methylphenyl)methanesulfinic acid?
(5-carbamoyl-2-methylphenyl)methanesulfinic acid has a molecular weight of 213.26 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-2-methylphenyl)methanesulfinic acid is sourced from PubChem (CID 175241894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).