1-(2-chloro-3-methylbutyl)-2,4-bis(methylsulfonyl)benzene

C13H19ClO4S2 — CID 63203249

IUPAC1-(2-chloro-3-methylbutyl)-2,4-bis(methylsulfonyl)benzene
SMILESCC(C)C(Cl)Cc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O
InChIInChI=1S/C13H19ClO4S2/c1-9(2)12(14)7-10-5-6-11(19(3,15)16)8-13(10)20(4,17)18/h5-6,8-9,12H,7H2,1-4H3
InChIKeyKIDKAAISDPNVJB-UHFFFAOYSA-N
MW338.88 g/mol
LogP2.30
Rot. Bonds5

About 1-(2-chloro-3-methylbutyl)-2,4-bis(methylsulfonyl)benzene

1-(2-chloro-3-methylbutyl)-2,4-bis(methylsulfonyl)benzene (PubChem CID 63203249) has the molecular formula C13H19ClO4S2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 1-(2-chloro-3-methylbutyl)-2,4-bis(methylsulfonyl)benzene.

Molecular Properties

Compound Name1-(2-chloro-3-methylbutyl)-2,4-bis(methylsulfonyl)benzene
PubChem CID63203249
Molecular FormulaC13H19ClO4S2
Molecular Weight338.88 g/mol
Exact Mass338.04
IUPAC Name1-(2-chloro-3-methylbutyl)-2,4-bis(methylsulfonyl)benzene
SMILESCC(C)C(Cl)Cc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O
InChIInChI=1S/C13H19ClO4S2/c1-9(2)12(14)7-10-5-6-11(19(3,15)16)8-13(10)20(4,17)18/h5-6,8-9,12H,7H2,1-4H3
InChIKeyKIDKAAISDPNVJB-UHFFFAOYSA-N
XLogP2.30
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxypropyl)-5-methylsulfonylphenol
CID 117332645
1-[2,4-bis(methylsulfonyl)phenyl]pentan-2-one
CID 63199103
3-[2,4-bis(methylsulfonyl)phenyl]-4-methylpentan-2-one
CID 63196753
2,4-bis(methylsulfonyl)benzenethiol
CID 18512491
4-ethynyl-1-(2-methylpropyl)-2-methylsulfonylbenzene
CID 54389240
2-methyl-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117394358
1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine
CID 78954539
3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine
CID 63196547
1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene
CID 63203175
1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine
CID 63196881
N-(1-chloro-3-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 79262394
5-methylsulfonyl-2,3-dihydro-1H-isoindole
CID 122493957

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-methylbutyl)-2,4-bis(methylsulfonyl)benzene?
The IUPAC name of 1-(2-chloro-3-methylbutyl)-2,4-bis(methylsulfonyl)benzene (CID 63203249) is 1-(2-chloro-3-methylbutyl)-2,4-bis(methylsulfonyl)benzene.
What is the SMILES notation for 1-(2-chloro-3-methylbutyl)-2,4-bis(methylsulfonyl)benzene?
The canonical SMILES for 1-(2-chloro-3-methylbutyl)-2,4-bis(methylsulfonyl)benzene is CC(C)C(Cl)Cc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O.
What is the InChIKey of 1-(2-chloro-3-methylbutyl)-2,4-bis(methylsulfonyl)benzene?
The InChIKey is KIDKAAISDPNVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO4S2/c1-9(2)12(14)7-10-5-6-11(19(3,15)16)8-13(10)20(4,17)18/h5-6,8-9,12H,7H2,1-4H3.
What are the key properties of 1-(2-chloro-3-methylbutyl)-2,4-bis(methylsulfonyl)benzene?
1-(2-chloro-3-methylbutyl)-2,4-bis(methylsulfonyl)benzene has a molecular weight of 338.88 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-methylbutyl)-2,4-bis(methylsulfonyl)benzene is sourced from PubChem (CID 63203249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).