2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinate

C10H11ClNO4S- — CID 118965966

IUPAC2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinate
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)/p-1
InChIKeyGBISKFZTALKSAZ-UHFFFAOYSA-M
MW276.72 g/mol
LogP0.64
Rot. Bonds4

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

2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinate (PubChem CID 118965966) has the molecular formula C10H11ClNO4S- and a molecular weight of 276.72 g/mol. Its IUPAC name is 2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinate.

Molecular Properties

Compound Name2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinate
PubChem CID118965966
Molecular FormulaC10H11ClNO4S-
Molecular Weight276.72 g/mol
Exact Mass276.01
IUPAC Name2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinate
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)/p-1
InChIKeyGBISKFZTALKSAZ-UHFFFAOYSA-M
XLogP0.64
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinate?
The IUPAC name of 2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinate (CID 118965966) is 2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinate.
What is the SMILES notation for 2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinate?
The canonical SMILES for 2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinate is CN(CCO)C(=O)c1ccc(Cl)c(S(=O)[O-])c1.
What is the InChIKey of 2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinate?
The InChIKey is GBISKFZTALKSAZ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinate?
2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinate has a molecular weight of 276.72 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinate is sourced from PubChem (CID 118965966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).