[1-(benzenesulfonyl)-2,2-dimethoxyethyl]benzene

C16H18O4S — CID 162398192

IUPAC[1-(benzenesulfonyl)-2,2-dimethoxyethyl]benzene
SMILESCOC(OC)C(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18O4S/c1-19-16(20-2)15(13-9-5-3-6-10-13)21(17,18)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3
InChIKeyBOVBVCUUVQOQED-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.82
Rot. Bonds6

About [1-(benzenesulfonyl)-2,2-dimethoxyethyl]benzene

[1-(benzenesulfonyl)-2,2-dimethoxyethyl]benzene (PubChem CID 162398192) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-2,2-dimethoxyethyl]benzene.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-2,2-dimethoxyethyl]benzene
PubChem CID162398192
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name[1-(benzenesulfonyl)-2,2-dimethoxyethyl]benzene
SMILESCOC(OC)C(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18O4S/c1-19-16(20-2)15(13-9-5-3-6-10-13)21(17,18)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3
InChIKeyBOVBVCUUVQOQED-UHFFFAOYSA-N
XLogP2.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.82
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-(benzenesulfonyl)-2,2-dimethoxyethyl]benzene?
The IUPAC name of [1-(benzenesulfonyl)-2,2-dimethoxyethyl]benzene (CID 162398192) is [1-(benzenesulfonyl)-2,2-dimethoxyethyl]benzene.
What is the SMILES notation for [1-(benzenesulfonyl)-2,2-dimethoxyethyl]benzene?
The canonical SMILES for [1-(benzenesulfonyl)-2,2-dimethoxyethyl]benzene is COC(OC)C(c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [1-(benzenesulfonyl)-2,2-dimethoxyethyl]benzene?
The InChIKey is BOVBVCUUVQOQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-19-16(20-2)15(13-9-5-3-6-10-13)21(17,18)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3.
What are the key properties of [1-(benzenesulfonyl)-2,2-dimethoxyethyl]benzene?
[1-(benzenesulfonyl)-2,2-dimethoxyethyl]benzene has a molecular weight of 306.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-2,2-dimethoxyethyl]benzene is sourced from PubChem (CID 162398192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).