5-chloro-2-methyl-3-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid

C14H17ClO5S — CID 103135520

IUPAC5-chloro-2-methyl-3-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CC1CCC(C)O1
InChIInChI=1S/C14H17ClO5S/c1-8-3-4-11(20-8)7-21(18,19)13-6-10(15)5-12(9(13)2)14(16)17/h5-6,8,11H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyFURREBUFGSHEFY-UHFFFAOYSA-N
MW332.81 g/mol
LogP2.69
Rot. Bonds4

About 5-chloro-2-methyl-3-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid

5-chloro-2-methyl-3-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid (PubChem CID 103135520) has the molecular formula C14H17ClO5S and a molecular weight of 332.81 g/mol. Its IUPAC name is 5-chloro-2-methyl-3-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methyl-3-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid
PubChem CID103135520
Molecular FormulaC14H17ClO5S
Molecular Weight332.81 g/mol
Exact Mass332.05
IUPAC Name5-chloro-2-methyl-3-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CC1CCC(C)O1
InChIInChI=1S/C14H17ClO5S/c1-8-3-4-11(20-8)7-21(18,19)13-6-10(15)5-12(9(13)2)14(16)17/h5-6,8,11H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyFURREBUFGSHEFY-UHFFFAOYSA-N
XLogP2.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Chloro-3-(chlorosulfonyl)-2-methylbenzoic acid
CID 71757268
4-Chloro-2-(fluoromethyl)-5-methylsulfonylbenzoic acid
CID 22101444
3-Butylsulfonyl-5-chloro-2-fluorobenzoic acid
CID 43140649
5-Chloro-3-ethylsulfonyl-2-fluorobenzoic acid
CID 43140650
5-Chloro-2-fluoro-3-propan-2-ylsulfonylbenzoic acid
CID 43140653
5-Chloro-2-fluoro-3-propylsulfonylbenzoic acid
CID 43140654
5-Chloro-2-fluoro-3-(oxolan-2-ylmethylsulfonyl)benzoic acid
CID 43140655
5-Chloro-2-fluoro-3-heptylsulfonylbenzoic acid
CID 43140657
5-Chloro-2-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid
CID 43140662
5-Chloro-2-fluoro-3-(3-methylbut-2-enylsulfonyl)benzoic acid
CID 43140665
5-Chloro-3-cyclopentylsulfonyl-2-fluorobenzoic acid
CID 43323188
5-Chloro-2-fluoro-3-(3-methylbutylsulfonyl)benzoic acid
CID 43323189

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-3-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 5-chloro-2-methyl-3-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid (CID 103135520) is 5-chloro-2-methyl-3-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-methyl-3-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 5-chloro-2-methyl-3-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid is Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CC1CCC(C)O1.
What is the InChIKey of 5-chloro-2-methyl-3-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid?
The InChIKey is FURREBUFGSHEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO5S/c1-8-3-4-11(20-8)7-21(18,19)13-6-10(15)5-12(9(13)2)14(16)17/h5-6,8,11H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 5-chloro-2-methyl-3-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid?
5-chloro-2-methyl-3-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid has a molecular weight of 332.81 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-3-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 103135520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).