1-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]-3-methoxybenzene

C19H23ClO5S2 — CID 59750762

IUPAC1-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]-3-methoxybenzene
SMILESCOc1cccc(C(CCCCS(C)(=O)=O)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H23ClO5S2/c1-25-17-7-5-6-15(14-17)19(8-3-4-13-26(2,21)22)27(23,24)18-11-9-16(20)10-12-18/h5-7,9-12,14,19H,3-4,8,13H2,1-2H3
InChIKeyLDSCITWUPSBJBR-UHFFFAOYSA-N
MW430.98 g/mol
LogP4.08
Rot. Bonds9

About 1-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]-3-methoxybenzene

1-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]-3-methoxybenzene (PubChem CID 59750762) has the molecular formula C19H23ClO5S2 and a molecular weight of 430.98 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]-3-methoxybenzene
PubChem CID59750762
Molecular FormulaC19H23ClO5S2
Molecular Weight430.98 g/mol
Exact Mass430.07
IUPAC Name1-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]-3-methoxybenzene
SMILESCOc1cccc(C(CCCCS(C)(=O)=O)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H23ClO5S2/c1-25-17-7-5-6-15(14-17)19(8-3-4-13-26(2,21)22)27(23,24)18-11-9-16(20)10-12-18/h5-7,9-12,14,19H,3-4,8,13H2,1-2H3
InChIKeyLDSCITWUPSBJBR-UHFFFAOYSA-N
XLogP4.08
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-(5-methylsulfonyl-1-phenylpentyl)sulfonylbenzene
CID 23028576
[(2S)-2-(4-chlorophenyl)sulfonyl-2-(3-methoxyphenyl)ethyl]azanium
CID 9167400
(2S)-2-(4-chlorophenyl)sulfonyl-2-(3-methoxyphenyl)ethanamine
CID 9167401
2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene
CID 59750834
2-chloro-3-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]pyridine
CID 59750907
[2-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]phenyl]methanol
CID 59750724
2-(3-methoxyphenyl)-2-(4-methylphenyl)sulfonylethanamine
CID 16642237
[(2S)-2-(3-chlorophenyl)-2-(4-methoxyphenyl)sulfonylethyl]azanium
CID 9162084
(2S)-2-(4-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)ethanamine
CID 9167384
4-chloro-N-(4-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 93207230
3-[1-(4-chlorophenyl)sulfonylpropyl]phenol
CID 123247105
1,4-difluoro-2-[1-(4-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene
CID 59750767

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]-3-methoxybenzene?
The IUPAC name of 1-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]-3-methoxybenzene (CID 59750762) is 1-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]-3-methoxybenzene.
What is the SMILES notation for 1-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]-3-methoxybenzene?
The canonical SMILES for 1-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]-3-methoxybenzene is COc1cccc(C(CCCCS(C)(=O)=O)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]-3-methoxybenzene?
The InChIKey is LDSCITWUPSBJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO5S2/c1-25-17-7-5-6-15(14-17)19(8-3-4-13-26(2,21)22)27(23,24)18-11-9-16(20)10-12-18/h5-7,9-12,14,19H,3-4,8,13H2,1-2H3.
What are the key properties of 1-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]-3-methoxybenzene?
1-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]-3-methoxybenzene has a molecular weight of 430.98 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]-3-methoxybenzene is sourced from PubChem (CID 59750762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).