4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid

C13H14ClNO4S — CID 106208979

IUPAC4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid
SMILESC#CCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H14ClNO4S/c1-2-3-4-5-8-15-20(18,19)12-9-10(13(16)17)6-7-11(12)14/h1,6-7,9,15H,3-5,8H2,(H,16,17)
InChIKeyQUFAGUHXBDTYRO-UHFFFAOYSA-N
MW315.78 g/mol
LogP2.12
Rot. Bonds7

About 4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid

4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid (PubChem CID 106208979) has the molecular formula C13H14ClNO4S and a molecular weight of 315.78 g/mol. Its IUPAC name is 4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid
PubChem CID106208979
Molecular FormulaC13H14ClNO4S
Molecular Weight315.78 g/mol
Exact Mass315.03
IUPAC Name4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid
SMILESC#CCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H14ClNO4S/c1-2-3-4-5-8-15-20(18,19)12-9-10(13(16)17)6-7-11(12)14/h1,6-7,9,15H,3-5,8H2,(H,16,17)
InChIKeyQUFAGUHXBDTYRO-UHFFFAOYSA-N
XLogP2.12
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 52.12
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

4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid
CID 114159893
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
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2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide
CID 104919304
6-(hex-5-ynylsulfamoyl)pyridine-3-carboxylic acid
CID 106209006
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
3-(5-carboxylatopentylsulfamoyl)-4-chlorobenzoate
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3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid?
The IUPAC name of 4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid (CID 106208979) is 4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid?
The canonical SMILES for 4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid is C#CCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid?
The InChIKey is QUFAGUHXBDTYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4S/c1-2-3-4-5-8-15-20(18,19)12-9-10(13(16)17)6-7-11(12)14/h1,6-7,9,15H,3-5,8H2,(H,16,17).
What are the key properties of 4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid?
4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid has a molecular weight of 315.78 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid is sourced from PubChem (CID 106208979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).