1-(3,3-dimethoxypropylsulfonyl)-4-methylbenzene

C12H18O4S — CID 10901308

IUPAC1-(3,3-dimethoxypropylsulfonyl)-4-methylbenzene
SMILESCOC(CCS(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C12H18O4S/c1-10-4-6-11(7-5-10)17(13,14)9-8-12(15-2)16-3/h4-7,12H,8-9H2,1-3H3
InChIKeyHZKRPHMKQTXZJQ-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.78
Rot. Bonds6

About 1-(3,3-dimethoxypropylsulfonyl)-4-methylbenzene

1-(3,3-dimethoxypropylsulfonyl)-4-methylbenzene (PubChem CID 10901308) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1-(3,3-dimethoxypropylsulfonyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(3,3-dimethoxypropylsulfonyl)-4-methylbenzene
PubChem CID10901308
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name1-(3,3-dimethoxypropylsulfonyl)-4-methylbenzene
SMILESCOC(CCS(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C12H18O4S/c1-10-4-6-11(7-5-10)17(13,14)9-8-12(15-2)16-3/h4-7,12H,8-9H2,1-3H3
InChIKeyHZKRPHMKQTXZJQ-UHFFFAOYSA-N
XLogP1.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethoxypropylsulfonyl)-4-methylbenzene?
The IUPAC name of 1-(3,3-dimethoxypropylsulfonyl)-4-methylbenzene (CID 10901308) is 1-(3,3-dimethoxypropylsulfonyl)-4-methylbenzene.
What is the SMILES notation for 1-(3,3-dimethoxypropylsulfonyl)-4-methylbenzene?
The canonical SMILES for 1-(3,3-dimethoxypropylsulfonyl)-4-methylbenzene is COC(CCS(=O)(=O)c1ccc(C)cc1)OC.
What is the InChIKey of 1-(3,3-dimethoxypropylsulfonyl)-4-methylbenzene?
The InChIKey is HZKRPHMKQTXZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-10-4-6-11(7-5-10)17(13,14)9-8-12(15-2)16-3/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 1-(3,3-dimethoxypropylsulfonyl)-4-methylbenzene?
1-(3,3-dimethoxypropylsulfonyl)-4-methylbenzene has a molecular weight of 258.34 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethoxypropylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 10901308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).