2-(benzenesulfonyl)-10-phenyldecanoic acid

C22H28O4S — CID 23047834

IUPAC2-(benzenesulfonyl)-10-phenyldecanoic acid
SMILESO=C(O)C(CCCCCCCCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H28O4S/c23-22(24)21(27(25,26)20-16-10-6-11-17-20)18-12-4-2-1-3-7-13-19-14-8-5-9-15-19/h5-6,8-11,14-17,21H,1-4,7,12-13,18H2,(H,23,24)
InChIKeyXYCCZKQRYOZKNV-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.89
Rot. Bonds12

About 2-(benzenesulfonyl)-10-phenyldecanoic acid

2-(benzenesulfonyl)-10-phenyldecanoic acid (PubChem CID 23047834) has the molecular formula C22H28O4S and a molecular weight of 388.53 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-10-phenyldecanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-10-phenyldecanoic acid
PubChem CID23047834
Molecular FormulaC22H28O4S
Molecular Weight388.53 g/mol
Exact Mass388.17
IUPAC Name2-(benzenesulfonyl)-10-phenyldecanoic acid
SMILESO=C(O)C(CCCCCCCCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H28O4S/c23-22(24)21(27(25,26)20-16-10-6-11-17-20)18-12-4-2-1-3-7-13-19-14-8-5-9-15-19/h5-6,8-11,14-17,21H,1-4,7,12-13,18H2,(H,23,24)
InChIKeyXYCCZKQRYOZKNV-UHFFFAOYSA-N
XLogP4.89
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.89
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

7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid
CID 23047702
2-(benzenesulfonyl)-4-hydroxybutanoic acid
CID 135331065
2-(8-phenyloctyl)propanedioic acid
CID 20544236
2-(benzenesulfonyl)hexadeca-14,15-dienoic acid
CID 57372738
7-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]sulfonylheptanoic acid
CID 23047844
7-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonylheptanoic acid
CID 23047733
2-amino-7-phenylheptanoic acid
CID 85132413
2-(4-chlorophenyl)sulfonyl-7-(2-methoxyphenyl)heptanoic acid
CID 23047891
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
2-(4-methylphenyl)sulfonyl-4-(2-phenylethoxy)butanoic acid
CID 19878738
6-phenyl-2-(sulfanylmethyl)hexanoic acid
CID 10900700
ethyl 2-(benzenesulfonyl)-4-phenylbutanoate
CID 102448987

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-10-phenyldecanoic acid?
The IUPAC name of 2-(benzenesulfonyl)-10-phenyldecanoic acid (CID 23047834) is 2-(benzenesulfonyl)-10-phenyldecanoic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-10-phenyldecanoic acid?
The canonical SMILES for 2-(benzenesulfonyl)-10-phenyldecanoic acid is O=C(O)C(CCCCCCCCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-10-phenyldecanoic acid?
The InChIKey is XYCCZKQRYOZKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4S/c23-22(24)21(27(25,26)20-16-10-6-11-17-20)18-12-4-2-1-3-7-13-19-14-8-5-9-15-19/h5-6,8-11,14-17,21H,1-4,7,12-13,18H2,(H,23,24).
What are the key properties of 2-(benzenesulfonyl)-10-phenyldecanoic acid?
2-(benzenesulfonyl)-10-phenyldecanoic acid has a molecular weight of 388.53 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-10-phenyldecanoic acid is sourced from PubChem (CID 23047834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).