5-hexylsulfonyl-2-methylbenzoic acid

C14H20O4S — CID 43323351

IUPAC5-hexylsulfonyl-2-methylbenzoic acid
SMILESCCCCCCS(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C14H20O4S/c1-3-4-5-6-9-19(17,18)12-8-7-11(2)13(10-12)14(15)16/h7-8,10H,3-6,9H2,1-2H3,(H,15,16)
InChIKeyPDYKALNSOARSTD-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.05
Rot. Bonds7

About 5-hexylsulfonyl-2-methylbenzoic acid

5-hexylsulfonyl-2-methylbenzoic acid (PubChem CID 43323351) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 5-hexylsulfonyl-2-methylbenzoic acid.

Molecular Properties

Compound Name5-hexylsulfonyl-2-methylbenzoic acid
PubChem CID43323351
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name5-hexylsulfonyl-2-methylbenzoic acid
SMILESCCCCCCS(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C14H20O4S/c1-3-4-5-6-9-19(17,18)12-8-7-11(2)13(10-12)14(15)16/h7-8,10H,3-6,9H2,1-2H3,(H,15,16)
InChIKeyPDYKALNSOARSTD-UHFFFAOYSA-N
XLogP3.05
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid
CID 80694446
5-(decylsulfamoyl)-2-methylbenzoic acid
CID 100820311
5-decylsulfonyl-2-propan-2-yloxybenzoic acid
CID 150223089
2-methyl-5-(3-pyrrolidin-1-ylpropylsulfonyl)benzoic acid
CID 61494199
2-bromo-5-butylsulfonylbenzoic acid
CID 43140614
2-(cyclopropylmethoxy)-5-nonylsulfonylbenzoic acid
CID 150593575
3-heptylsulfonylbenzoic acid
CID 43322983
5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
CID 43140723
2-methyl-5-[3-oxo-3-(propan-2-ylamino)propyl]sulfonylbenzoic acid
CID 62625736
5-[3-(dimethylamino)propylsulfonyl]-2-ethylbenzoic acid
CID 114525766
5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 62199105
2-methyl-5-(2-thiophen-2-ylethylsulfonyl)benzoic acid
CID 63774959

Frequently Asked Questions

What is the IUPAC name of 5-hexylsulfonyl-2-methylbenzoic acid?
The IUPAC name of 5-hexylsulfonyl-2-methylbenzoic acid (CID 43323351) is 5-hexylsulfonyl-2-methylbenzoic acid.
What is the SMILES notation for 5-hexylsulfonyl-2-methylbenzoic acid?
The canonical SMILES for 5-hexylsulfonyl-2-methylbenzoic acid is CCCCCCS(=O)(=O)c1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-hexylsulfonyl-2-methylbenzoic acid?
The InChIKey is PDYKALNSOARSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-3-4-5-6-9-19(17,18)12-8-7-11(2)13(10-12)14(15)16/h7-8,10H,3-6,9H2,1-2H3,(H,15,16).
What are the key properties of 5-hexylsulfonyl-2-methylbenzoic acid?
5-hexylsulfonyl-2-methylbenzoic acid has a molecular weight of 284.38 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexylsulfonyl-2-methylbenzoic acid is sourced from PubChem (CID 43323351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).