1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane

C18H26O3S — CID 176977930

IUPAC1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane
SMILESCC.CC.COc1cccc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C14H14O3S.2C2H6/c1-17-13-7-5-6-12(10-13)11-18(15,16)14-8-3-2-4-9-14;2*1-2/h2-10H,11H2,1H3;2*1-2H3
InChIKeyRHRZDXMVEAIVQQ-UHFFFAOYSA-N
MW322.47 g/mol
LogP4.72
Rot. Bonds4

About 1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane

1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane (PubChem CID 176977930) has the molecular formula C18H26O3S and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane.

Molecular Properties

Compound Name1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane
PubChem CID176977930
Molecular FormulaC18H26O3S
Molecular Weight322.47 g/mol
Exact Mass322.16
IUPAC Name1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane
SMILESCC.CC.COc1cccc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C14H14O3S.2C2H6/c1-17-13-7-5-6-12(10-13)11-18(15,16)14-8-3-2-4-9-14;2*1-2/h2-10H,11H2,1H3;2*1-2H3
InChIKeyRHRZDXMVEAIVQQ-UHFFFAOYSA-N
XLogP4.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-methoxyphenyl)sulfonylmethyl]aniline
CID 43444318
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
3-(benzenesulfonylmethyl)-5-methoxyaniline
CID 81155112
4-(benzenesulfonylmethyl)-1-bromo-2-methoxybenzene
CID 141296183
N-[(3-methoxyphenyl)methyl]-N-phenylbenzenesulfonamide
CID 57388637
N-(benzenesulfonyl)-2-(3-methoxyphenyl)acetamide
CID 139754173
5-[(3-methoxyphenyl)methylsulfonyl]-1,3-dihydroindol-2-one
CID 18179648
4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]butanamide
CID 91309670
2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 81229600
2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline
CID 81193072
2-(benzenesulfonylmethyl)-4-methoxybenzaldehyde
CID 10935159
1-(fluoromethylsulfonyl)-3-methoxybenzene
CID 84721809

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane?
The IUPAC name of 1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane (CID 176977930) is 1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane.
What is the SMILES notation for 1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane?
The canonical SMILES for 1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane is CC.CC.COc1cccc(CS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane?
The InChIKey is RHRZDXMVEAIVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S.2C2H6/c1-17-13-7-5-6-12(10-13)11-18(15,16)14-8-3-2-4-9-14;2*1-2/h2-10H,11H2,1H3;2*1-2H3.
What are the key properties of 1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane?
1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane has a molecular weight of 322.47 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane is sourced from PubChem (CID 176977930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).