2-chloro-4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]benzoic acid

C14H16ClNO5S — CID 154808021

IUPAC2-chloro-4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]benzoic acid
SMILESC=C[C@@H]1OCCC[C@H]1NS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H16ClNO5S/c1-2-13-12(4-3-7-21-13)16-22(19,20)9-5-6-10(14(17)18)11(15)8-9/h2,5-6,8,12-13,16H,1,3-4,7H2,(H,17,18)/t12-,13+/m1/s1
InChIKeyLABVKLJBGQQVTD-OLZOCXBDSA-N
MW345.80 g/mol
LogP2.05
Rot. Bonds5

About 2-chloro-4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]benzoic acid

2-chloro-4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]benzoic acid (PubChem CID 154808021) has the molecular formula C14H16ClNO5S and a molecular weight of 345.80 g/mol. Its IUPAC name is 2-chloro-4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]benzoic acid
PubChem CID154808021
Molecular FormulaC14H16ClNO5S
Molecular Weight345.80 g/mol
Exact Mass345.04
IUPAC Name2-chloro-4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]benzoic acid
SMILESC=C[C@@H]1OCCC[C@H]1NS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H16ClNO5S/c1-2-13-12(4-3-7-21-13)16-22(19,20)9-5-6-10(14(17)18)11(15)8-9/h2,5-6,8,12-13,16H,1,3-4,7H2,(H,17,18)/t12-,13+/m1/s1
InChIKeyLABVKLJBGQQVTD-OLZOCXBDSA-N
XLogP2.05
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[[(2S,3R)-2-cyclopropyloxolan-3-yl]sulfamoyl]benzoic acid
CID 146109222
2-[4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]-2-fluorophenoxy]acetic acid
CID 154805578
2-chloro-4-(oxetan-3-ylsulfamoyl)benzoic acid
CID 107090176
2-chloro-5-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 63281524
2-chloro-5-[(2-cyanocyclopentyl)sulfamoyl]benzoic acid
CID 62961818
2-chloro-4-(1-cyclopentylethylsulfamoyl)benzoic acid
CID 107090108
2-chloro-4-cyclobutylsulfonylbenzoic acid
CID 146193870
2-chloro-4-(1-cyclopropylpropan-2-ylsulfamoyl)benzoic acid
CID 107090100
2-chloro-4-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid
CID 136551728
2-chloro-4-(oxazinan-2-ylsulfonyl)benzoic acid
CID 107090245
4-[(1-benzylpyrrolidin-3-yl)sulfamoyl]-2-chlorobenzoic acid
CID 113437746
methyl 4-[[(1R,2S)-2-(aminomethyl)cyclohexyl]sulfamoyl]-2-chlorobenzoate
CID 124687158

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]benzoic acid (CID 154808021) is 2-chloro-4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]benzoic acid is C=C[C@@H]1OCCC[C@H]1NS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]benzoic acid?
The InChIKey is LABVKLJBGQQVTD-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H16ClNO5S/c1-2-13-12(4-3-7-21-13)16-22(19,20)9-5-6-10(14(17)18)11(15)8-9/h2,5-6,8,12-13,16H,1,3-4,7H2,(H,17,18)/t12-,13+/m1/s1.
What are the key properties of 2-chloro-4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]benzoic acid?
2-chloro-4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]benzoic acid has a molecular weight of 345.80 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 154808021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).