2-chloro-5-(piperidine-1-carbonyl)benzenesulfinic acid

C12H14ClNO3S — CID 118965914

IUPAC2-chloro-5-(piperidine-1-carbonyl)benzenesulfinic acid
SMILESO=C(c1ccc(Cl)c(S(=O)O)c1)N1CCCCC1
InChIInChI=1S/C12H14ClNO3S/c13-10-5-4-9(8-11(10)18(16)17)12(15)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,16,17)
InChIKeyLYEDOPNFXGTBLZ-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.55
Rot. Bonds2

About 2-chloro-5-(piperidine-1-carbonyl)benzenesulfinic acid

2-chloro-5-(piperidine-1-carbonyl)benzenesulfinic acid (PubChem CID 118965914) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 2-chloro-5-(piperidine-1-carbonyl)benzenesulfinic acid.

Molecular Properties

Compound Name2-chloro-5-(piperidine-1-carbonyl)benzenesulfinic acid
PubChem CID118965914
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name2-chloro-5-(piperidine-1-carbonyl)benzenesulfinic acid
SMILESO=C(c1ccc(Cl)c(S(=O)O)c1)N1CCCCC1
InChIInChI=1S/C12H14ClNO3S/c13-10-5-4-9(8-11(10)18(16)17)12(15)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,16,17)
InChIKeyLYEDOPNFXGTBLZ-UHFFFAOYSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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azocan-1-yl-(3-chloro-4-iodophenyl)methanone
CID 103221109
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
methyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate
CID 155961213
2-chloro-5-[4-(piperidine-1-carbonyl)phenyl]benzoic acid
CID 53228855
2-[[2-chloro-5-(piperidine-1-carbonyl)anilino]methylidene]propanedinitrile
CID 168541678
cyclohexyl-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543908
5-(azepane-1-carbonyl)-2-chloro-N,N-dimethylbenzenesulfonamide
CID 26500757
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CID 169332180

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(piperidine-1-carbonyl)benzenesulfinic acid?
The IUPAC name of 2-chloro-5-(piperidine-1-carbonyl)benzenesulfinic acid (CID 118965914) is 2-chloro-5-(piperidine-1-carbonyl)benzenesulfinic acid.
What is the SMILES notation for 2-chloro-5-(piperidine-1-carbonyl)benzenesulfinic acid?
The canonical SMILES for 2-chloro-5-(piperidine-1-carbonyl)benzenesulfinic acid is O=C(c1ccc(Cl)c(S(=O)O)c1)N1CCCCC1.
What is the InChIKey of 2-chloro-5-(piperidine-1-carbonyl)benzenesulfinic acid?
The InChIKey is LYEDOPNFXGTBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c13-10-5-4-9(8-11(10)18(16)17)12(15)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,16,17).
What are the key properties of 2-chloro-5-(piperidine-1-carbonyl)benzenesulfinic acid?
2-chloro-5-(piperidine-1-carbonyl)benzenesulfinic acid has a molecular weight of 287.77 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(piperidine-1-carbonyl)benzenesulfinic acid is sourced from PubChem (CID 118965914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).