3-(2-bromoprop-2-enylsulfonyl)-4-methylbenzoic acid

C11H11BrO4S — CID 60873963

IUPAC3-(2-bromoprop-2-enylsulfonyl)-4-methylbenzoic acid
SMILESC=C(Br)CS(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C11H11BrO4S/c1-7-3-4-9(11(13)14)5-10(7)17(15,16)6-8(2)12/h3-5H,2,6H2,1H3,(H,13,14)
InChIKeyATYGVLMEYPJZPI-UHFFFAOYSA-N
MW319.18 g/mol
LogP2.38
Rot. Bonds4

About 3-(2-bromoprop-2-enylsulfonyl)-4-methylbenzoic acid

3-(2-bromoprop-2-enylsulfonyl)-4-methylbenzoic acid (PubChem CID 60873963) has the molecular formula C11H11BrO4S and a molecular weight of 319.18 g/mol. Its IUPAC name is 3-(2-bromoprop-2-enylsulfonyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(2-bromoprop-2-enylsulfonyl)-4-methylbenzoic acid
PubChem CID60873963
Molecular FormulaC11H11BrO4S
Molecular Weight319.18 g/mol
Exact Mass317.96
IUPAC Name3-(2-bromoprop-2-enylsulfonyl)-4-methylbenzoic acid
SMILESC=C(Br)CS(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C11H11BrO4S/c1-7-3-4-9(11(13)14)5-10(7)17(15,16)6-8(2)12/h3-5H,2,6H2,1H3,(H,13,14)
InChIKeyATYGVLMEYPJZPI-UHFFFAOYSA-N
XLogP2.38
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(carboxymethylsulfonyl)-4-methylbenzoic acid
CID 82365764
4-(2-bromoprop-2-enylsulfonyl)-3-fluorobenzoic acid
CID 79187164
3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid
CID 43140792
3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid
CID 43140809
4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
CID 43323469
3-(hydrazinesulfonyl)-4-methylbenzoic acid
CID 12639642
3-butan-2-ylsulfonyl-4-methylbenzoic acid
CID 43140818
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]benzoic acid
CID 61490697
4-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]benzoic acid
CID 43323466
4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
CID 61484599
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]-4-methylbenzoic acid
CID 43524935
3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid
CID 82365765

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoprop-2-enylsulfonyl)-4-methylbenzoic acid?
The IUPAC name of 3-(2-bromoprop-2-enylsulfonyl)-4-methylbenzoic acid (CID 60873963) is 3-(2-bromoprop-2-enylsulfonyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(2-bromoprop-2-enylsulfonyl)-4-methylbenzoic acid?
The canonical SMILES for 3-(2-bromoprop-2-enylsulfonyl)-4-methylbenzoic acid is C=C(Br)CS(=O)(=O)c1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-(2-bromoprop-2-enylsulfonyl)-4-methylbenzoic acid?
The InChIKey is ATYGVLMEYPJZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4S/c1-7-3-4-9(11(13)14)5-10(7)17(15,16)6-8(2)12/h3-5H,2,6H2,1H3,(H,13,14).
What are the key properties of 3-(2-bromoprop-2-enylsulfonyl)-4-methylbenzoic acid?
3-(2-bromoprop-2-enylsulfonyl)-4-methylbenzoic acid has a molecular weight of 319.18 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoprop-2-enylsulfonyl)-4-methylbenzoic acid is sourced from PubChem (CID 60873963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).