4-bromo-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]benzoic acid

C14H17BrO5S — CID 116521917

IUPAC4-bromo-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]benzoic acid
SMILESCC1(C)CCC(CS(=O)(=O)c2cc(Br)ccc2C(=O)O)O1
InChIInChI=1S/C14H17BrO5S/c1-14(2)6-5-10(20-14)8-21(18,19)12-7-9(15)3-4-11(12)13(16)17/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyOFKKEZBGVSYSRD-UHFFFAOYSA-N
MW377.26 g/mol
LogP2.88
Rot. Bonds4

About 4-bromo-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]benzoic acid

4-bromo-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]benzoic acid (PubChem CID 116521917) has the molecular formula C14H17BrO5S and a molecular weight of 377.26 g/mol. Its IUPAC name is 4-bromo-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]benzoic acid
PubChem CID116521917
Molecular FormulaC14H17BrO5S
Molecular Weight377.26 g/mol
Exact Mass376.00
IUPAC Name4-bromo-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]benzoic acid
SMILESCC1(C)CCC(CS(=O)(=O)c2cc(Br)ccc2C(=O)O)O1
InChIInChI=1S/C14H17BrO5S/c1-14(2)6-5-10(20-14)8-21(18,19)12-7-9(15)3-4-11(12)13(16)17/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyOFKKEZBGVSYSRD-UHFFFAOYSA-N
XLogP2.88
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-(cyclohexylmethylsulfonyl)benzoic acid
CID 115382147
5-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-fluorobenzoic acid
CID 116521920
3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-4-fluorobenzoic acid
CID 116521915
4-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]aniline
CID 116525462
4-bromo-2-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 115382215
2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]butanoic acid
CID 105354346
4-bromo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
CID 115382213
2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-methoxybenzoic acid
CID 116520659
4-bromo-2-(1-methyl-2-oxopyrrolidin-3-yl)sulfonylbenzoic acid
CID 115382192
4-bromo-2-(pyridin-3-ylmethylsulfonyl)benzoic acid
CID 115382135
4-bromo-2-[(3-chloro-4-pyridinyl)methylsulfonyl]benzoic acid
CID 115382194
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102898225

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]benzoic acid (CID 116521917) is 4-bromo-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]benzoic acid is CC1(C)CCC(CS(=O)(=O)c2cc(Br)ccc2C(=O)O)O1.
What is the InChIKey of 4-bromo-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]benzoic acid?
The InChIKey is OFKKEZBGVSYSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO5S/c1-14(2)6-5-10(20-14)8-21(18,19)12-7-9(15)3-4-11(12)13(16)17/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 4-bromo-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]benzoic acid?
4-bromo-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]benzoic acid has a molecular weight of 377.26 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 116521917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).