1-chloro-4-methoxy-2-(3-propylsulfonylpropoxy)benzene

C13H19ClO4S — CID 140981926

IUPAC1-chloro-4-methoxy-2-(3-propylsulfonylpropoxy)benzene
SMILESCCCS(=O)(=O)CCCOc1cc(OC)ccc1Cl
InChIInChI=1S/C13H19ClO4S/c1-3-8-19(15,16)9-4-7-18-13-10-11(17-2)5-6-12(13)14/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeyMHBHHWBNWGSQFB-UHFFFAOYSA-N
MW306.81 g/mol
LogP2.94
Rot. Bonds8

About 1-chloro-4-methoxy-2-(3-propylsulfonylpropoxy)benzene

1-chloro-4-methoxy-2-(3-propylsulfonylpropoxy)benzene (PubChem CID 140981926) has the molecular formula C13H19ClO4S and a molecular weight of 306.81 g/mol. Its IUPAC name is 1-chloro-4-methoxy-2-(3-propylsulfonylpropoxy)benzene.

Molecular Properties

Compound Name1-chloro-4-methoxy-2-(3-propylsulfonylpropoxy)benzene
PubChem CID140981926
Molecular FormulaC13H19ClO4S
Molecular Weight306.81 g/mol
Exact Mass306.07
IUPAC Name1-chloro-4-methoxy-2-(3-propylsulfonylpropoxy)benzene
SMILESCCCS(=O)(=O)CCCOc1cc(OC)ccc1Cl
InChIInChI=1S/C13H19ClO4S/c1-3-8-19(15,16)9-4-7-18-13-10-11(17-2)5-6-12(13)14/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeyMHBHHWBNWGSQFB-UHFFFAOYSA-N
XLogP2.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 52.94
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

[4-methoxy-2-(2-propylsulfonylethoxy)phenyl]methanol
CID 106726179
1-[4-methoxy-2-(2-propylsulfonylethoxy)phenyl]ethanone
CID 106725008
4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene
CID 65092693
(1R)-1-[4-methoxy-2-(2-propylsulfonylethoxy)phenyl]ethanamine
CID 106722435
3-butoxy-4-chlorobenzenesulfonyl chloride
CID 50876022
1-[5-methoxy-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106728338
N-[(2,4-dimethoxyphenyl)methyl]-2-propylsulfonylethanamine
CID 106723733
1-chloro-4-methoxy-2-prop-2-enoxybenzene
CID 20701294
1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene
CID 71879390
N-[(2R)-butan-2-yl]-3-butoxy-4-chlorobenzenesulfonamide
CID 42065850
N-(2-chloro-4-methoxyphenyl)-2-propylsulfonylacetamide
CID 86857982
4-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190587

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methoxy-2-(3-propylsulfonylpropoxy)benzene?
The IUPAC name of 1-chloro-4-methoxy-2-(3-propylsulfonylpropoxy)benzene (CID 140981926) is 1-chloro-4-methoxy-2-(3-propylsulfonylpropoxy)benzene.
What is the SMILES notation for 1-chloro-4-methoxy-2-(3-propylsulfonylpropoxy)benzene?
The canonical SMILES for 1-chloro-4-methoxy-2-(3-propylsulfonylpropoxy)benzene is CCCS(=O)(=O)CCCOc1cc(OC)ccc1Cl.
What is the InChIKey of 1-chloro-4-methoxy-2-(3-propylsulfonylpropoxy)benzene?
The InChIKey is MHBHHWBNWGSQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO4S/c1-3-8-19(15,16)9-4-7-18-13-10-11(17-2)5-6-12(13)14/h5-6,10H,3-4,7-9H2,1-2H3.
What are the key properties of 1-chloro-4-methoxy-2-(3-propylsulfonylpropoxy)benzene?
1-chloro-4-methoxy-2-(3-propylsulfonylpropoxy)benzene has a molecular weight of 306.81 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methoxy-2-(3-propylsulfonylpropoxy)benzene is sourced from PubChem (CID 140981926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).