4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid

C12H12ClNO4S — CID 114159893

IUPAC4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid
SMILESC#CCCCNS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C12H12ClNO4S/c1-2-3-4-7-14-19(17,18)11-8-9(12(15)16)5-6-10(11)13/h1,5-6,8,14H,3-4,7H2,(H,15,16)
InChIKeyFNEKPWVPVFSNCX-UHFFFAOYSA-N
MW301.75 g/mol
LogP1.73
Rot. Bonds6

About 4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid

4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid (PubChem CID 114159893) has the molecular formula C12H12ClNO4S and a molecular weight of 301.75 g/mol. Its IUPAC name is 4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid
PubChem CID114159893
Molecular FormulaC12H12ClNO4S
Molecular Weight301.75 g/mol
Exact Mass301.02
IUPAC Name4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid
SMILESC#CCCCNS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C12H12ClNO4S/c1-2-3-4-7-14-19(17,18)11-8-9(12(15)16)5-6-10(11)13/h1,5-6,8,14H,3-4,7H2,(H,15,16)
InChIKeyFNEKPWVPVFSNCX-UHFFFAOYSA-N
XLogP1.73
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 51.73
H-Bond Donors ≤ 52
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

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CID 106208979
4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid
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3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid
CID 2100657
4-chloro-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 19096061
2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide
CID 104919304
4-chloro-3-prop-2-ynylsulfonylbenzoic acid
CID 43140976
4-chloro-3-[2-(pyridin-2-ylamino)ethylsulfamoyl]benzoic acid
CID 45335334
3-(butylsulfamoyl)-4-chlorobenzoyl chloride
CID 21316600
4-chloro-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214151
N-butyl-2-chloro-5-propanoylbenzenesulfonamide
CID 39431604
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4-chlorobenzoic acid
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4-chloro-3-[2-(1,3-thiazol-5-yl)ethylsulfamoyl]benzoic acid
CID 110717619

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid?
The IUPAC name of 4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid (CID 114159893) is 4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid?
The canonical SMILES for 4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid is C#CCCCNS(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid?
The InChIKey is FNEKPWVPVFSNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4S/c1-2-3-4-7-14-19(17,18)11-8-9(12(15)16)5-6-10(11)13/h1,5-6,8,14H,3-4,7H2,(H,15,16).
What are the key properties of 4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid?
4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid has a molecular weight of 301.75 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid is sourced from PubChem (CID 114159893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).