3-but-3-enylsulfonyl-5-chloro-2-methylbenzoic acid

C12H13ClO4S — CID 82890388

IUPAC3-but-3-enylsulfonyl-5-chloro-2-methylbenzoic acid
SMILESC=CCCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1C
InChIInChI=1S/C12H13ClO4S/c1-3-4-5-18(16,17)11-7-9(13)6-10(8(11)2)12(14)15/h3,6-7H,1,4-5H2,2H3,(H,14,15)
InChIKeySPCAWDGGYKFSHE-UHFFFAOYSA-N
MW288.75 g/mol
LogP2.70
Rot. Bonds5

About 3-but-3-enylsulfonyl-5-chloro-2-methylbenzoic acid

3-but-3-enylsulfonyl-5-chloro-2-methylbenzoic acid (PubChem CID 82890388) has the molecular formula C12H13ClO4S and a molecular weight of 288.75 g/mol. Its IUPAC name is 3-but-3-enylsulfonyl-5-chloro-2-methylbenzoic acid.

Molecular Properties

Compound Name3-but-3-enylsulfonyl-5-chloro-2-methylbenzoic acid
PubChem CID82890388
Molecular FormulaC12H13ClO4S
Molecular Weight288.75 g/mol
Exact Mass288.02
IUPAC Name3-but-3-enylsulfonyl-5-chloro-2-methylbenzoic acid
SMILESC=CCCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1C
InChIInChI=1S/C12H13ClO4S/c1-3-4-5-18(16,17)11-7-9(13)6-10(8(11)2)12(14)15/h3,6-7H,1,4-5H2,2H3,(H,14,15)
InChIKeySPCAWDGGYKFSHE-UHFFFAOYSA-N
XLogP2.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-methyl-3-pent-4-enylsulfonylbenzoic acid
CID 82891232
5-chloro-3-(2-cyclopropylethylsulfonyl)-2-methylbenzoic acid
CID 82891153
5-chloro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid
CID 115943007
5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid
CID 82891231
5-chloro-3-(2-imidazol-1-ylethylsulfonyl)-2-methylbenzoic acid
CID 82879420
3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid
CID 82890696
5-chloro-2-methyl-3-(thiophen-3-ylmethylsulfonyl)benzoic acid
CID 82890697
2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid
CID 43808002
5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 60916346
5-chloro-2-methyl-3-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid
CID 103135520
5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid
CID 82883031
5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid
CID 80694120

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enylsulfonyl-5-chloro-2-methylbenzoic acid?
The IUPAC name of 3-but-3-enylsulfonyl-5-chloro-2-methylbenzoic acid (CID 82890388) is 3-but-3-enylsulfonyl-5-chloro-2-methylbenzoic acid.
What is the SMILES notation for 3-but-3-enylsulfonyl-5-chloro-2-methylbenzoic acid?
The canonical SMILES for 3-but-3-enylsulfonyl-5-chloro-2-methylbenzoic acid is C=CCCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1C.
What is the InChIKey of 3-but-3-enylsulfonyl-5-chloro-2-methylbenzoic acid?
The InChIKey is SPCAWDGGYKFSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4S/c1-3-4-5-18(16,17)11-7-9(13)6-10(8(11)2)12(14)15/h3,6-7H,1,4-5H2,2H3,(H,14,15).
What are the key properties of 3-but-3-enylsulfonyl-5-chloro-2-methylbenzoic acid?
3-but-3-enylsulfonyl-5-chloro-2-methylbenzoic acid has a molecular weight of 288.75 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enylsulfonyl-5-chloro-2-methylbenzoic acid is sourced from PubChem (CID 82890388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).