1-chloro-4-(5-methylsulfonyl-1-phenylpentyl)sulfonylbenzene

C18H21ClO4S2 — CID 23028576

IUPAC1-chloro-4-(5-methylsulfonyl-1-phenylpentyl)sulfonylbenzene
SMILESCS(=O)(=O)CCCCC(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClO4S2/c1-24(20,21)14-6-5-9-18(15-7-3-2-4-8-15)25(22,23)17-12-10-16(19)11-13-17/h2-4,7-8,10-13,18H,5-6,9,14H2,1H3
InChIKeyHXJJJDSKPNDMOW-UHFFFAOYSA-N
MW400.95 g/mol
LogP4.07
Rot. Bonds8

About 1-chloro-4-(5-methylsulfonyl-1-phenylpentyl)sulfonylbenzene

1-chloro-4-(5-methylsulfonyl-1-phenylpentyl)sulfonylbenzene (PubChem CID 23028576) has the molecular formula C18H21ClO4S2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 1-chloro-4-(5-methylsulfonyl-1-phenylpentyl)sulfonylbenzene.

Molecular Properties

Compound Name1-chloro-4-(5-methylsulfonyl-1-phenylpentyl)sulfonylbenzene
PubChem CID23028576
Molecular FormulaC18H21ClO4S2
Molecular Weight400.95 g/mol
Exact Mass400.06
IUPAC Name1-chloro-4-(5-methylsulfonyl-1-phenylpentyl)sulfonylbenzene
SMILESCS(=O)(=O)CCCCC(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClO4S2/c1-24(20,21)14-6-5-9-18(15-7-3-2-4-8-15)25(22,23)17-12-10-16(19)11-13-17/h2-4,7-8,10-13,18H,5-6,9,14H2,1H3
InChIKeyHXJJJDSKPNDMOW-UHFFFAOYSA-N
XLogP4.07
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]-3-methoxybenzene
CID 59750762
[2-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]phenyl]methanol
CID 59750724
2-chloro-3-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]pyridine
CID 59750907
2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene
CID 59750834
(2R)-2-(4-chlorophenyl)sulfonyl-2-phenylethanamine
CID 9161767
1-[4-(4-chlorophenyl)sulfonyl-4-phenylbutyl]-4-phenylpiperazine
CID 22763786
5-phenyl-5-[4-(trifluoromethyl)phenyl]sulfonylpentan-1-amine
CID 118519663
1,4-difluoro-2-[1-(4-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene
CID 59750767
[3-(benzenesulfonyl)-3-phenylpropyl]benzene
CID 174743657
2-[1-(4-chlorophenyl)sulfonyl-4-phenylpentyl]-1,4-difluorobenzene
CID 23028629
1-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene
CID 18790965
1-[benzenesulfonyl(nitro)methyl]-4-chlorobenzene
CID 122377377

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(5-methylsulfonyl-1-phenylpentyl)sulfonylbenzene?
The IUPAC name of 1-chloro-4-(5-methylsulfonyl-1-phenylpentyl)sulfonylbenzene (CID 23028576) is 1-chloro-4-(5-methylsulfonyl-1-phenylpentyl)sulfonylbenzene.
What is the SMILES notation for 1-chloro-4-(5-methylsulfonyl-1-phenylpentyl)sulfonylbenzene?
The canonical SMILES for 1-chloro-4-(5-methylsulfonyl-1-phenylpentyl)sulfonylbenzene is CS(=O)(=O)CCCCC(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(5-methylsulfonyl-1-phenylpentyl)sulfonylbenzene?
The InChIKey is HXJJJDSKPNDMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO4S2/c1-24(20,21)14-6-5-9-18(15-7-3-2-4-8-15)25(22,23)17-12-10-16(19)11-13-17/h2-4,7-8,10-13,18H,5-6,9,14H2,1H3.
What are the key properties of 1-chloro-4-(5-methylsulfonyl-1-phenylpentyl)sulfonylbenzene?
1-chloro-4-(5-methylsulfonyl-1-phenylpentyl)sulfonylbenzene has a molecular weight of 400.95 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(5-methylsulfonyl-1-phenylpentyl)sulfonylbenzene is sourced from PubChem (CID 23028576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).