2-(3-bromo-4-ethylsulfonylphenyl)acetic acid

C10H11BrO4S — CID 105424912

IUPAC2-(3-bromo-4-ethylsulfonylphenyl)acetic acid
SMILESCCS(=O)(=O)c1ccc(CC(=O)O)cc1Br
InChIInChI=1S/C10H11BrO4S/c1-2-16(14,15)9-4-3-7(5-8(9)11)6-10(12)13/h3-5H,2,6H2,1H3,(H,12,13)
InChIKeyXSZQRUQGISMJOG-UHFFFAOYSA-N
MW307.17 g/mol
LogP1.87
Rot. Bonds4

About 2-(3-bromo-4-ethylsulfonylphenyl)acetic acid

2-(3-bromo-4-ethylsulfonylphenyl)acetic acid (PubChem CID 105424912) has the molecular formula C10H11BrO4S and a molecular weight of 307.17 g/mol. Its IUPAC name is 2-(3-bromo-4-ethylsulfonylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-4-ethylsulfonylphenyl)acetic acid
PubChem CID105424912
Molecular FormulaC10H11BrO4S
Molecular Weight307.17 g/mol
Exact Mass305.96
IUPAC Name2-(3-bromo-4-ethylsulfonylphenyl)acetic acid
SMILESCCS(=O)(=O)c1ccc(CC(=O)O)cc1Br
InChIInChI=1S/C10H11BrO4S/c1-2-16(14,15)9-4-3-7(5-8(9)11)6-10(12)13/h3-5H,2,6H2,1H3,(H,12,13)
InChIKeyXSZQRUQGISMJOG-UHFFFAOYSA-N
XLogP1.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-tert-butylphenyl)acetic acid
CID 84809323
2-[4-(ethylsulfonylmethyl)phenyl]acetic acid
CID 105345558
2-(3-bromo-4-ethylsulfonylphenyl)-2-fluoroethanol
CID 105425107
2-(3-bromo-4-ethylsulfonylphenyl)-2,2-difluoroethanol
CID 105425116
2-[3-bromo-4-(3-bromopropyl)phenyl]acetic acid
CID 134625365
lithium;2-(4-bromophenyl)acetic acid;carbanide
CID 161336819
2-(3-amino-4-propylphenyl)acetic acid
CID 68878432
2-[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 117480206
2-(3-bromo-4-piperidin-1-ylphenyl)acetic acid
CID 117480207
2-[4-[(4-bromophenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345555
2,4-dibromo-1-propylsulfonylbenzene
CID 123878797
2-[3-(bromomethyl)-4-fluorophenyl]acetic acid
CID 99769915

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-ethylsulfonylphenyl)acetic acid?
The IUPAC name of 2-(3-bromo-4-ethylsulfonylphenyl)acetic acid (CID 105424912) is 2-(3-bromo-4-ethylsulfonylphenyl)acetic acid.
What is the SMILES notation for 2-(3-bromo-4-ethylsulfonylphenyl)acetic acid?
The canonical SMILES for 2-(3-bromo-4-ethylsulfonylphenyl)acetic acid is CCS(=O)(=O)c1ccc(CC(=O)O)cc1Br.
What is the InChIKey of 2-(3-bromo-4-ethylsulfonylphenyl)acetic acid?
The InChIKey is XSZQRUQGISMJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO4S/c1-2-16(14,15)9-4-3-7(5-8(9)11)6-10(12)13/h3-5H,2,6H2,1H3,(H,12,13).
What are the key properties of 2-(3-bromo-4-ethylsulfonylphenyl)acetic acid?
2-(3-bromo-4-ethylsulfonylphenyl)acetic acid has a molecular weight of 307.17 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-ethylsulfonylphenyl)acetic acid is sourced from PubChem (CID 105424912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).