5-hept-6-enylsulfonyl-2,4-dimethylbenzoic acid

C16H22O4S — CID 107007621

IUPAC5-hept-6-enylsulfonyl-2,4-dimethylbenzoic acid
SMILESC=CCCCCCS(=O)(=O)c1cc(C(=O)O)c(C)cc1C
InChIInChI=1S/C16H22O4S/c1-4-5-6-7-8-9-21(19,20)15-11-14(16(17)18)12(2)10-13(15)3/h4,10-11H,1,5-9H2,2-3H3,(H,17,18)
InChIKeyWMCPYPGDVJYNOR-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.52
Rot. Bonds8

About 5-hept-6-enylsulfonyl-2,4-dimethylbenzoic acid

5-hept-6-enylsulfonyl-2,4-dimethylbenzoic acid (PubChem CID 107007621) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is 5-hept-6-enylsulfonyl-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-hept-6-enylsulfonyl-2,4-dimethylbenzoic acid
PubChem CID107007621
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Name5-hept-6-enylsulfonyl-2,4-dimethylbenzoic acid
SMILESC=CCCCCCS(=O)(=O)c1cc(C(=O)O)c(C)cc1C
InChIInChI=1S/C16H22O4S/c1-4-5-6-7-8-9-21(19,20)15-11-14(16(17)18)12(2)10-13(15)3/h4,10-11H,1,5-9H2,2-3H3,(H,17,18)
InChIKeyWMCPYPGDVJYNOR-UHFFFAOYSA-N
XLogP3.52
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(6-hydroxyhexylsulfonyl)-2,4-dimethylbenzoic acid
CID 107704289
5-chloro-2-methyl-3-pent-4-enylsulfonylbenzoic acid
CID 82891232
5-but-3-ynylsulfonyl-2,4-dimethylbenzoic acid
CID 43316979
5-(2-ethoxyethylsulfonyl)-2,4-dimethylbenzoic acid
CID 43457325
5-hept-6-enylsulfonyl-2-methoxybenzoic acid
CID 107007603
2,4-dimethyl-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43316974
3-but-3-enylsulfonyl-5-chloro-2-methylbenzoic acid
CID 82890388
1,2,3,4,5-pentamethyl-6-non-8-enylsulfonylbenzene
CID 23466552
4-bromo-2-hept-6-enylsulfonyl-1-methoxybenzene
CID 23466497
1,4-ditert-butyl-2-undec-10-enylsulfonylbenzene
CID 23466828
3-(2,4,5-trimethylphenyl)sulfonylpropan-1-ol
CID 116853215
5-hexylsulfonyl-2-methylbenzoic acid
CID 43323351

Frequently Asked Questions

What is the IUPAC name of 5-hept-6-enylsulfonyl-2,4-dimethylbenzoic acid?
The IUPAC name of 5-hept-6-enylsulfonyl-2,4-dimethylbenzoic acid (CID 107007621) is 5-hept-6-enylsulfonyl-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-hept-6-enylsulfonyl-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-hept-6-enylsulfonyl-2,4-dimethylbenzoic acid is C=CCCCCCS(=O)(=O)c1cc(C(=O)O)c(C)cc1C.
What is the InChIKey of 5-hept-6-enylsulfonyl-2,4-dimethylbenzoic acid?
The InChIKey is WMCPYPGDVJYNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-4-5-6-7-8-9-21(19,20)15-11-14(16(17)18)12(2)10-13(15)3/h4,10-11H,1,5-9H2,2-3H3,(H,17,18).
What are the key properties of 5-hept-6-enylsulfonyl-2,4-dimethylbenzoic acid?
5-hept-6-enylsulfonyl-2,4-dimethylbenzoic acid has a molecular weight of 310.42 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hept-6-enylsulfonyl-2,4-dimethylbenzoic acid is sourced from PubChem (CID 107007621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).