4-bromo-3-prop-2-ynylsulfonylbenzoic acid

C10H7BrO4S — CID 43141055

IUPAC4-bromo-3-prop-2-ynylsulfonylbenzoic acid
SMILESC#CCS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C10H7BrO4S/c1-2-5-16(14,15)9-6-7(10(12)13)3-4-8(9)11/h1,3-4,6H,5H2,(H,12,13)
InChIKeyVKYCTFPTVSWFGG-UHFFFAOYSA-N
MW303.13 g/mol
LogP1.55
Rot. Bonds3

About 4-bromo-3-prop-2-ynylsulfonylbenzoic acid

4-bromo-3-prop-2-ynylsulfonylbenzoic acid (PubChem CID 43141055) has the molecular formula C10H7BrO4S and a molecular weight of 303.13 g/mol. Its IUPAC name is 4-bromo-3-prop-2-ynylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-prop-2-ynylsulfonylbenzoic acid
PubChem CID43141055
Molecular FormulaC10H7BrO4S
Molecular Weight303.13 g/mol
Exact Mass301.92
IUPAC Name4-bromo-3-prop-2-ynylsulfonylbenzoic acid
SMILESC#CCS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C10H7BrO4S/c1-2-5-16(14,15)9-6-7(10(12)13)3-4-8(9)11/h1,3-4,6H,5H2,(H,12,13)
InChIKeyVKYCTFPTVSWFGG-UHFFFAOYSA-N
XLogP1.55
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 113374207
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CID 43140558
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4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid
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4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
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3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid
CID 62272961
4-bromo-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720675
3-bromo-4-[(2-bromophenyl)sulfonylmethyl]benzoic acid
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4-bromo-3-(pyridin-4-ylmethylsulfamoyl)benzoic acid
CID 28830112
4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-prop-2-ynylsulfonylbenzoic acid?
The IUPAC name of 4-bromo-3-prop-2-ynylsulfonylbenzoic acid (CID 43141055) is 4-bromo-3-prop-2-ynylsulfonylbenzoic acid.
What is the SMILES notation for 4-bromo-3-prop-2-ynylsulfonylbenzoic acid?
The canonical SMILES for 4-bromo-3-prop-2-ynylsulfonylbenzoic acid is C#CCS(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-prop-2-ynylsulfonylbenzoic acid?
The InChIKey is VKYCTFPTVSWFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO4S/c1-2-5-16(14,15)9-6-7(10(12)13)3-4-8(9)11/h1,3-4,6H,5H2,(H,12,13).
What are the key properties of 4-bromo-3-prop-2-ynylsulfonylbenzoic acid?
4-bromo-3-prop-2-ynylsulfonylbenzoic acid has a molecular weight of 303.13 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-prop-2-ynylsulfonylbenzoic acid is sourced from PubChem (CID 43141055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).