5-decylsulfonyl-2-propan-2-yloxybenzoic acid

C20H32O5S — CID 150223089

IUPAC5-decylsulfonyl-2-propan-2-yloxybenzoic acid
SMILESCCCCCCCCCCS(=O)(=O)c1ccc(OC(C)C)c(C(=O)O)c1
InChIInChI=1S/C20H32O5S/c1-4-5-6-7-8-9-10-11-14-26(23,24)17-12-13-19(25-16(2)3)18(15-17)20(21)22/h12-13,15-16H,4-11,14H2,1-3H3,(H,21,22)
InChIKeyFTXANCKWLPSYAD-UHFFFAOYSA-N
MW384.54 g/mol
LogP5.09
Rot. Bonds13

About 5-decylsulfonyl-2-propan-2-yloxybenzoic acid

5-decylsulfonyl-2-propan-2-yloxybenzoic acid (PubChem CID 150223089) has the molecular formula C20H32O5S and a molecular weight of 384.54 g/mol. Its IUPAC name is 5-decylsulfonyl-2-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name5-decylsulfonyl-2-propan-2-yloxybenzoic acid
PubChem CID150223089
Molecular FormulaC20H32O5S
Molecular Weight384.54 g/mol
Exact Mass384.20
IUPAC Name5-decylsulfonyl-2-propan-2-yloxybenzoic acid
SMILESCCCCCCCCCCS(=O)(=O)c1ccc(OC(C)C)c(C(=O)O)c1
InChIInChI=1S/C20H32O5S/c1-4-5-6-7-8-9-10-11-14-26(23,24)17-12-13-19(25-16(2)3)18(15-17)20(21)22/h12-13,15-16H,4-11,14H2,1-3H3,(H,21,22)
InChIKeyFTXANCKWLPSYAD-UHFFFAOYSA-N
XLogP5.09
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.54
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 5-(ethylsulphonyl)-o-anisate
CID 6454351
3-[2-[2-[(4-Fluorophenyl)methoxy]-5-methylsulfonylphenyl]cyclopenten-1-yl]benzoic acid
CID 10127780
3-[2-[2-[(2,4-Difluorophenyl)methoxy]-5-methylsulfonylphenyl]cyclopenten-1-yl]benzoic acid
CID 10152107
3-{2-[5-methylsulfonyl-2-(benzyloxy)-phenyl]-cyclopent-1-enyl}-benzoic Acid
CID 10216958
2-Hexadecoxy-5-sulfobenzoic acid
CID 4460714
o-Anisic acid, 5-(fluorosulfonyl)-
CID 308458
(4-Hydroxy-6-methanesulfonyl-2-methyl-chroman-4-yl)-acetic acid
CID 13850099
2-Methoxy-5-sulfamoylbenzoic acid
CID 89601
5-Mesyl-o-anisic acid
CID 170840
Methyl 5-mesyl-o-anisate
CID 6454622
5-Chlorosulphonyl-2-anisic acid
CID 104007
5-(Chlorosulfonyl)-2-(hexadecyloxy)benzoic acid
CID 3482397

Frequently Asked Questions

What is the IUPAC name of 5-decylsulfonyl-2-propan-2-yloxybenzoic acid?
The IUPAC name of 5-decylsulfonyl-2-propan-2-yloxybenzoic acid (CID 150223089) is 5-decylsulfonyl-2-propan-2-yloxybenzoic acid.
What is the SMILES notation for 5-decylsulfonyl-2-propan-2-yloxybenzoic acid?
The canonical SMILES for 5-decylsulfonyl-2-propan-2-yloxybenzoic acid is CCCCCCCCCCS(=O)(=O)c1ccc(OC(C)C)c(C(=O)O)c1.
What is the InChIKey of 5-decylsulfonyl-2-propan-2-yloxybenzoic acid?
The InChIKey is FTXANCKWLPSYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5S/c1-4-5-6-7-8-9-10-11-14-26(23,24)17-12-13-19(25-16(2)3)18(15-17)20(21)22/h12-13,15-16H,4-11,14H2,1-3H3,(H,21,22).
What are the key properties of 5-decylsulfonyl-2-propan-2-yloxybenzoic acid?
5-decylsulfonyl-2-propan-2-yloxybenzoic acid has a molecular weight of 384.54 g/mol, XLogP of 5.09, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decylsulfonyl-2-propan-2-yloxybenzoic acid is sourced from PubChem (CID 150223089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).