1-pentylsulfonyl-2-phenylbenzene

C17H20O2S — CID 69120120

IUPAC1-pentylsulfonyl-2-phenylbenzene
SMILESCCCCCS(=O)(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C17H20O2S/c1-2-3-9-14-20(18,19)17-13-8-7-12-16(17)15-10-5-4-6-11-15/h4-8,10-13H,2-3,9,14H2,1H3
InChIKeyFOTYEJATXHVJSD-UHFFFAOYSA-N
MW288.41 g/mol
LogP4.32
Rot. Bonds6

About 1-pentylsulfonyl-2-phenylbenzene

1-pentylsulfonyl-2-phenylbenzene (PubChem CID 69120120) has the molecular formula C17H20O2S and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-pentylsulfonyl-2-phenylbenzene.

Molecular Properties

Compound Name1-pentylsulfonyl-2-phenylbenzene
PubChem CID69120120
Molecular FormulaC17H20O2S
Molecular Weight288.41 g/mol
Exact Mass288.12
IUPAC Name1-pentylsulfonyl-2-phenylbenzene
SMILESCCCCCS(=O)(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C17H20O2S/c1-2-3-9-14-20(18,19)17-13-8-7-12-16(17)15-10-5-4-6-11-15/h4-8,10-13H,2-3,9,14H2,1H3
InChIKeyFOTYEJATXHVJSD-UHFFFAOYSA-N
XLogP4.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-dodecylsulfonylaniline
CID 19779074
1-hexylsulfonyl-4-phenylbenzene
CID 69120078
1-phenyl-2-prop-2-enylsulfonylbenzene
CID 68657495
(2-dodecylsulfonylphenoxy) benzenesulfonate
CID 86758521
imino-methyl-oxo-(2-phenylphenyl)-λ6-sulfane
CID 162404688
1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976
1-butylsulfonyl-2-(trifluoromethyl)benzene
CID 137474022
1,1'-biphenyl;hexadecane
CID 173308514
N,N-dimethyl-2-phenylbenzenesulfonamide
CID 19014102
methyl-(2-phenylphenyl)sulfonylazanide
CID 59280748
chromium(6+);hexakis(octalene-1-sulfonate)
CID 157485438
2-butylsulfonylbenzohydrazide
CID 23293458

Frequently Asked Questions

What is the IUPAC name of 1-pentylsulfonyl-2-phenylbenzene?
The IUPAC name of 1-pentylsulfonyl-2-phenylbenzene (CID 69120120) is 1-pentylsulfonyl-2-phenylbenzene.
What is the SMILES notation for 1-pentylsulfonyl-2-phenylbenzene?
The canonical SMILES for 1-pentylsulfonyl-2-phenylbenzene is CCCCCS(=O)(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of 1-pentylsulfonyl-2-phenylbenzene?
The InChIKey is FOTYEJATXHVJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2S/c1-2-3-9-14-20(18,19)17-13-8-7-12-16(17)15-10-5-4-6-11-15/h4-8,10-13H,2-3,9,14H2,1H3.
What are the key properties of 1-pentylsulfonyl-2-phenylbenzene?
1-pentylsulfonyl-2-phenylbenzene has a molecular weight of 288.41 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylsulfonyl-2-phenylbenzene is sourced from PubChem (CID 69120120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).