4-bromo-3-pent-4-ynylsulfonylbenzoic acid

C12H11BrO4S — CID 113374207

IUPAC4-bromo-3-pent-4-ynylsulfonylbenzoic acid
SMILESC#CCCCS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H11BrO4S/c1-2-3-4-7-18(16,17)11-8-9(12(14)15)5-6-10(11)13/h1,5-6,8H,3-4,7H2,(H,14,15)
InChIKeyKVDWJKQDASUQDS-UHFFFAOYSA-N
MW331.19 g/mol
LogP2.33
Rot. Bonds5

About 4-bromo-3-pent-4-ynylsulfonylbenzoic acid

4-bromo-3-pent-4-ynylsulfonylbenzoic acid (PubChem CID 113374207) has the molecular formula C12H11BrO4S and a molecular weight of 331.19 g/mol. Its IUPAC name is 4-bromo-3-pent-4-ynylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-pent-4-ynylsulfonylbenzoic acid
PubChem CID113374207
Molecular FormulaC12H11BrO4S
Molecular Weight331.19 g/mol
Exact Mass329.96
IUPAC Name4-bromo-3-pent-4-ynylsulfonylbenzoic acid
SMILESC#CCCCS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H11BrO4S/c1-2-3-4-7-18(16,17)11-8-9(12(14)15)5-6-10(11)13/h1,5-6,8H,3-4,7H2,(H,14,15)
InChIKeyKVDWJKQDASUQDS-UHFFFAOYSA-N
XLogP2.33
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-prop-2-ynylsulfonylbenzoic acid
CID 43141055
4-bromo-3-(5-hydroxypentylsulfonyl)benzoic acid
CID 55052958
4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid
CID 103180851
4-chloro-3-(3-cyanopropylsulfonyl)benzoic acid
CID 43323787
3-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid
CID 43140911
4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid
CID 114159893
2,6-dichloro-3-pent-4-ynylsulfonylbenzoic acid
CID 113374204
4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid
CID 106208979
4-chloro-3-prop-2-ynylsulfonylbenzoic acid
CID 43140976
2-methoxy-5-pent-4-ynylsulfonylbenzoic acid
CID 113374200
3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid
CID 62272961
2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid
CID 106209034

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-pent-4-ynylsulfonylbenzoic acid?
The IUPAC name of 4-bromo-3-pent-4-ynylsulfonylbenzoic acid (CID 113374207) is 4-bromo-3-pent-4-ynylsulfonylbenzoic acid.
What is the SMILES notation for 4-bromo-3-pent-4-ynylsulfonylbenzoic acid?
The canonical SMILES for 4-bromo-3-pent-4-ynylsulfonylbenzoic acid is C#CCCCS(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-pent-4-ynylsulfonylbenzoic acid?
The InChIKey is KVDWJKQDASUQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO4S/c1-2-3-4-7-18(16,17)11-8-9(12(14)15)5-6-10(11)13/h1,5-6,8H,3-4,7H2,(H,14,15).
What are the key properties of 4-bromo-3-pent-4-ynylsulfonylbenzoic acid?
4-bromo-3-pent-4-ynylsulfonylbenzoic acid has a molecular weight of 331.19 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-pent-4-ynylsulfonylbenzoic acid is sourced from PubChem (CID 113374207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).