2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinic acid

C10H12ClNO4S — CID 118965967

IUPAC2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinic acid
SMILESCN(CCO)C(=O)c1ccc(Cl)c(S(=O)O)c1
InChIInChI=1S/C10H12ClNO4S/c1-12(4-5-13)10(14)7-2-3-8(11)9(6-7)17(15)16/h2-3,6,13H,4-5H2,1H3,(H,15,16)
InChIKeyGBISKFZTALKSAZ-UHFFFAOYSA-N
MW277.73 g/mol
LogP0.98
Rot. Bonds4

About 2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinic acid

2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinic acid (PubChem CID 118965967) has the molecular formula C10H12ClNO4S and a molecular weight of 277.73 g/mol. Its IUPAC name is 2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinic acid.

Molecular Properties

Compound Name2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinic acid
PubChem CID118965967
Molecular FormulaC10H12ClNO4S
Molecular Weight277.73 g/mol
Exact Mass277.02
IUPAC Name2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinic acid
SMILESCN(CCO)C(=O)c1ccc(Cl)c(S(=O)O)c1
InChIInChI=1S/C10H12ClNO4S/c1-12(4-5-13)10(14)7-2-3-8(11)9(6-7)17(15)16/h2-3,6,13H,4-5H2,1H3,(H,15,16)
InChIKeyGBISKFZTALKSAZ-UHFFFAOYSA-N
XLogP0.98
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinate
CID 118965966
4-amino-3,5-dichloro-N-(2-hydroxyethyl)-N-methylbenzamide
CID 82832639
N-(2-hydroxyethyl)-N-methyl-2H-benzotriazole-5-carboxamide
CID 60740284
N-(2-hydroxyethyl)-N-methylnaphthalene-2-carboxamide
CID 39949841
3-bromo-4-chloro-N-(2-chloroethyl)-N-methylbenzamide
CID 107993565
N-(2-hydroxyethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39245580
N-(2-hydroxyethyl)-N-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 60740767
1-(2,4-dichlorophenyl)-N-(2-hydroxyethyl)-N-methylpyrazole-4-carboxamide
CID 110903813
3-chloro-4-iodo-N-methyl-N-propylbenzamide
CID 103736028
3-chloro-4-hydroxy-N-methyl-N-propylbenzamide
CID 43271538
3-N,5-N-bis(2-hydroxyethyl)-3-N,5-N-dimethylpyridine-3,5-dicarboxamide
CID 22458041
3-chloro-N-(2-hydroxyethyl)-N-methylthiophene-2-carboxamide
CID 80641115

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinic acid?
The IUPAC name of 2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinic acid (CID 118965967) is 2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinic acid.
What is the SMILES notation for 2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinic acid?
The canonical SMILES for 2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinic acid is CN(CCO)C(=O)c1ccc(Cl)c(S(=O)O)c1.
What is the InChIKey of 2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinic acid?
The InChIKey is GBISKFZTALKSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4S/c1-12(4-5-13)10(14)7-2-3-8(11)9(6-7)17(15)16/h2-3,6,13H,4-5H2,1H3,(H,15,16).
What are the key properties of 2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinic acid?
2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinic acid has a molecular weight of 277.73 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinic acid is sourced from PubChem (CID 118965967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).