2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid

C12H14ClNO5S — CID 107215656

IUPAC2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid
SMILESCCC1(O)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)C1
InChIInChI=1S/C12H14ClNO5S/c1-2-12(17)6-14(7-12)20(18,19)8-3-4-10(13)9(5-8)11(15)16/h3-5,17H,2,6-7H2,1H3,(H,15,16)
InChIKeyWNXHGJZBYWAGRP-UHFFFAOYSA-N
MW319.77 g/mol
LogP1.18
Rot. Bonds4

About 2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid

2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid (PubChem CID 107215656) has the molecular formula C12H14ClNO5S and a molecular weight of 319.77 g/mol. Its IUPAC name is 2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid
PubChem CID107215656
Molecular FormulaC12H14ClNO5S
Molecular Weight319.77 g/mol
Exact Mass319.03
IUPAC Name2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid
SMILESCCC1(O)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)C1
InChIInChI=1S/C12H14ClNO5S/c1-2-12(17)6-14(7-12)20(18,19)8-3-4-10(13)9(5-8)11(15)16/h3-5,17H,2,6-7H2,1H3,(H,15,16)
InChIKeyWNXHGJZBYWAGRP-UHFFFAOYSA-N
XLogP1.18
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylazetidin-3-ol
CID 106606344
2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012946
3-bromo-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 107215650
2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79188651
2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid
CID 107215626
2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzoic acid
CID 66391343
3-ethyl-1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-ol
CID 82854292
2-hydroxy-5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid
CID 107215836
5-[[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-2-chlorobenzoic acid
CID 154811374
2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoic acid
CID 30053258
2-chloro-N,N-diethyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969320
phenyl 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate
CID 8765429

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid (CID 107215656) is 2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid is CCC1(O)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)C1.
What is the InChIKey of 2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid?
The InChIKey is WNXHGJZBYWAGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5S/c1-2-12(17)6-14(7-12)20(18,19)8-3-4-10(13)9(5-8)11(15)16/h3-5,17H,2,6-7H2,1H3,(H,15,16).
What are the key properties of 2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid?
2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid has a molecular weight of 319.77 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 107215656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).