2-chloro-5-(propan-2-ylcarbamoyl)benzenesulfinic acid

C10H12ClNO3S — CID 118965941

IUPAC2-chloro-5-(propan-2-ylcarbamoyl)benzenesulfinic acid
SMILESCC(C)NC(=O)c1ccc(Cl)c(S(=O)O)c1
InChIInChI=1S/C10H12ClNO3S/c1-6(2)12-10(13)7-3-4-8(11)9(5-7)16(14)15/h3-6H,1-2H3,(H,12,13)(H,14,15)
InChIKeyAIAOFGOKQOGYSC-UHFFFAOYSA-N
MW261.73 g/mol
LogP2.06
Rot. Bonds3

About 2-chloro-5-(propan-2-ylcarbamoyl)benzenesulfinic acid

2-chloro-5-(propan-2-ylcarbamoyl)benzenesulfinic acid (PubChem CID 118965941) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is 2-chloro-5-(propan-2-ylcarbamoyl)benzenesulfinic acid.

Molecular Properties

Compound Name2-chloro-5-(propan-2-ylcarbamoyl)benzenesulfinic acid
PubChem CID118965941
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Name2-chloro-5-(propan-2-ylcarbamoyl)benzenesulfinic acid
SMILESCC(C)NC(=O)c1ccc(Cl)c(S(=O)O)c1
InChIInChI=1S/C10H12ClNO3S/c1-6(2)12-10(13)7-3-4-8(11)9(5-7)16(14)15/h3-6H,1-2H3,(H,12,13)(H,14,15)
InChIKeyAIAOFGOKQOGYSC-UHFFFAOYSA-N
XLogP2.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 52.06
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-chloro-N-propan-2-ylbenzamide
CID 24045
4-chloro-3-(dimethylsulfamoyl)-N-propan-2-ylbenzamide
CID 34234138
3-chloro-N-propan-2-ylbenzamide
CID 669184
4-chloro-3-[methyl(methylsulfonyl)amino]-N-propan-2-ylbenzamide
CID 100786469
4-chloro-3-(furan-2-yl)-N-propan-2-ylbenzamide
CID 168525765
2,3-dichloro-N-propan-2-ylquinoxaline-6-carboxamide
CID 15158271
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
4-chloro-3-[(4-methylsulfanylbenzoyl)amino]-N-propan-2-ylbenzamide
CID 87026803
4-amino-N-propan-2-ylbenzamide;ethane
CID 144913195
2-chloro-5-(ethylcarbamoyl)benzenesulfinate
CID 118965964
2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid
CID 120523671
(2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid
CID 120525982

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(propan-2-ylcarbamoyl)benzenesulfinic acid?
The IUPAC name of 2-chloro-5-(propan-2-ylcarbamoyl)benzenesulfinic acid (CID 118965941) is 2-chloro-5-(propan-2-ylcarbamoyl)benzenesulfinic acid.
What is the SMILES notation for 2-chloro-5-(propan-2-ylcarbamoyl)benzenesulfinic acid?
The canonical SMILES for 2-chloro-5-(propan-2-ylcarbamoyl)benzenesulfinic acid is CC(C)NC(=O)c1ccc(Cl)c(S(=O)O)c1.
What is the InChIKey of 2-chloro-5-(propan-2-ylcarbamoyl)benzenesulfinic acid?
The InChIKey is AIAOFGOKQOGYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c1-6(2)12-10(13)7-3-4-8(11)9(5-7)16(14)15/h3-6H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-chloro-5-(propan-2-ylcarbamoyl)benzenesulfinic acid?
2-chloro-5-(propan-2-ylcarbamoyl)benzenesulfinic acid has a molecular weight of 261.73 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(propan-2-ylcarbamoyl)benzenesulfinic acid is sourced from PubChem (CID 118965941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).