1-chloro-3-decan-3-ylsulfonylbenzene

C16H25ClO2S — CID 154972546

IUPAC1-chloro-3-decan-3-ylsulfonylbenzene
SMILESCCCCCCCC(CC)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H25ClO2S/c1-3-5-6-7-8-11-15(4-2)20(18,19)16-12-9-10-14(17)13-16/h9-10,12-13,15H,3-8,11H2,1-2H3
InChIKeyXUHOLXKWUBNOGJ-UHFFFAOYSA-N
MW316.89 g/mol
LogP5.25
Rot. Bonds9

About 1-chloro-3-decan-3-ylsulfonylbenzene

1-chloro-3-decan-3-ylsulfonylbenzene (PubChem CID 154972546) has the molecular formula C16H25ClO2S and a molecular weight of 316.89 g/mol. Its IUPAC name is 1-chloro-3-decan-3-ylsulfonylbenzene.

Molecular Properties

Compound Name1-chloro-3-decan-3-ylsulfonylbenzene
PubChem CID154972546
Molecular FormulaC16H25ClO2S
Molecular Weight316.89 g/mol
Exact Mass316.13
IUPAC Name1-chloro-3-decan-3-ylsulfonylbenzene
SMILESCCCCCCCC(CC)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H25ClO2S/c1-3-5-6-7-8-11-15(4-2)20(18,19)16-12-9-10-14(17)13-16/h9-10,12-13,15H,3-8,11H2,1-2H3
InChIKeyXUHOLXKWUBNOGJ-UHFFFAOYSA-N
XLogP5.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.89
LogP ≤ 55.25
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

1-chloro-3-heptan-3-ylsulfonylbenzene
CID 154972471
1-chloro-3-(1-chloroethylsulfonyl)benzene
CID 173357719
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(3-chlorophenyl)-ethyl-imino-oxo-λ6-sulfane
CID 134690739
1,3-dichlorobenzene;2-ethylnonanethioic S-acid
CID 157216312
3-(6-chloronaphthalen-2-yl)sulfonylpentan-1-amine
CID 90863249
1-(3-chlorophenyl)undecan-1-amine
CID 63411961
1-(3-chlorophenyl)decan-1-amine
CID 63412045
3-[(3-chlorophenyl)sulfonylamino]-N-heptan-2-ylpropanamide
CID 46515955
2-[(3-chlorophenyl)sulfonylamino]hexanoic acid
CID 43386716
1-(3-chlorophenyl)sulfonyl-N-ethylpentan-2-amine
CID 64675422
1-(3-chlorophenyl)sulfonyl-3-methylpentan-2-ol
CID 106585027

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-decan-3-ylsulfonylbenzene?
The IUPAC name of 1-chloro-3-decan-3-ylsulfonylbenzene (CID 154972546) is 1-chloro-3-decan-3-ylsulfonylbenzene.
What is the SMILES notation for 1-chloro-3-decan-3-ylsulfonylbenzene?
The canonical SMILES for 1-chloro-3-decan-3-ylsulfonylbenzene is CCCCCCCC(CC)S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-decan-3-ylsulfonylbenzene?
The InChIKey is XUHOLXKWUBNOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO2S/c1-3-5-6-7-8-11-15(4-2)20(18,19)16-12-9-10-14(17)13-16/h9-10,12-13,15H,3-8,11H2,1-2H3.
What are the key properties of 1-chloro-3-decan-3-ylsulfonylbenzene?
1-chloro-3-decan-3-ylsulfonylbenzene has a molecular weight of 316.89 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-decan-3-ylsulfonylbenzene is sourced from PubChem (CID 154972546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).