2-chloro-5-(ethylcarbamoyl)benzenesulfinate

C9H9ClNO3S- — CID 118965964

IUPAC2-chloro-5-(ethylcarbamoyl)benzenesulfinate
SMILESCCNC(=O)c1ccc(Cl)c(S(=O)[O-])c1
InChIInChI=1S/C9H10ClNO3S/c1-2-11-9(12)6-3-4-7(10)8(5-6)15(13)14/h3-5H,2H2,1H3,(H,11,12)(H,13,14)/p-1
InChIKeyLUACYZDAPSLFGO-UHFFFAOYSA-M
MW246.69 g/mol
LogP1.33
Rot. Bonds3

About 2-chloro-5-(ethylcarbamoyl)benzenesulfinate

2-chloro-5-(ethylcarbamoyl)benzenesulfinate (PubChem CID 118965964) has the molecular formula C9H9ClNO3S- and a molecular weight of 246.69 g/mol. Its IUPAC name is 2-chloro-5-(ethylcarbamoyl)benzenesulfinate.

Molecular Properties

Compound Name2-chloro-5-(ethylcarbamoyl)benzenesulfinate
PubChem CID118965964
Molecular FormulaC9H9ClNO3S-
Molecular Weight246.69 g/mol
Exact Mass246.00
IUPAC Name2-chloro-5-(ethylcarbamoyl)benzenesulfinate
SMILESCCNC(=O)c1ccc(Cl)c(S(=O)[O-])c1
InChIInChI=1S/C9H10ClNO3S/c1-2-11-9(12)6-3-4-7(10)8(5-6)15(13)14/h3-5H,2H2,1H3,(H,11,12)(H,13,14)/p-1
InChIKeyLUACYZDAPSLFGO-UHFFFAOYSA-M
XLogP1.33
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-ethyl-3-methylbenzamide
CID 18712033
4-chloro-N-[4-(ethylcarbamoyl)phenyl]-3-iodobenzamide
CID 55802188
3-bromo-4-chloro-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 103841455
2-chloro-5-(propan-2-ylcarbamoyl)benzenesulfinic acid
CID 118965941
2-chloro-5-[3-(ethylcarbamoyl)phenyl]benzoic acid
CID 53227848
N-ethyl-4-fluoro-3-hydroxybenzamide
CID 130057561
6-chloro-N-ethylpyridine-3-carboxamide
CID 819370
4-bromo-N-ethyl-3-methylbenzamide
CID 18712023
3-chloro-N-ethyl-4,5-dihydroxybenzamide
CID 144617791
4-amino-3-(2-chloro-5-fluoroanilino)-N-ethylbenzamide
CID 107526839
ethane;N-ethyl-4-hydroxybenzamide
CID 144926309
5-(3,4-dichlorophenyl)-N-ethylpyridine-3-carboxamide
CID 42845804

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(ethylcarbamoyl)benzenesulfinate?
The IUPAC name of 2-chloro-5-(ethylcarbamoyl)benzenesulfinate (CID 118965964) is 2-chloro-5-(ethylcarbamoyl)benzenesulfinate.
What is the SMILES notation for 2-chloro-5-(ethylcarbamoyl)benzenesulfinate?
The canonical SMILES for 2-chloro-5-(ethylcarbamoyl)benzenesulfinate is CCNC(=O)c1ccc(Cl)c(S(=O)[O-])c1.
What is the InChIKey of 2-chloro-5-(ethylcarbamoyl)benzenesulfinate?
The InChIKey is LUACYZDAPSLFGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10ClNO3S/c1-2-11-9(12)6-3-4-7(10)8(5-6)15(13)14/h3-5H,2H2,1H3,(H,11,12)(H,13,14)/p-1.
What are the key properties of 2-chloro-5-(ethylcarbamoyl)benzenesulfinate?
2-chloro-5-(ethylcarbamoyl)benzenesulfinate has a molecular weight of 246.69 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(ethylcarbamoyl)benzenesulfinate is sourced from PubChem (CID 118965964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).