1,2,3-trimethoxy-5-(4-methoxyphenyl)sulfonylbenzene

C16H18O6S — CID 12069730

IUPAC1,2,3-trimethoxy-5-(4-methoxyphenyl)sulfonylbenzene
SMILESCOc1ccc(S(=O)(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C16H18O6S/c1-19-11-5-7-12(8-6-11)23(17,18)13-9-14(20-2)16(22-4)15(10-13)21-3/h5-10H,1-4H3
InChIKeyNYEDBTDROUDIGI-UHFFFAOYSA-N
MW338.38 g/mol
LogP2.55
Rot. Bonds6

About 1,2,3-trimethoxy-5-(4-methoxyphenyl)sulfonylbenzene

1,2,3-trimethoxy-5-(4-methoxyphenyl)sulfonylbenzene (PubChem CID 12069730) has the molecular formula C16H18O6S and a molecular weight of 338.38 g/mol. Its IUPAC name is 1,2,3-trimethoxy-5-(4-methoxyphenyl)sulfonylbenzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-5-(4-methoxyphenyl)sulfonylbenzene
PubChem CID12069730
Molecular FormulaC16H18O6S
Molecular Weight338.38 g/mol
Exact Mass338.08
IUPAC Name1,2,3-trimethoxy-5-(4-methoxyphenyl)sulfonylbenzene
SMILESCOc1ccc(S(=O)(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C16H18O6S/c1-19-11-5-7-12(8-6-11)23(17,18)13-9-14(20-2)16(22-4)15(10-13)21-3/h5-10H,1-4H3
InChIKeyNYEDBTDROUDIGI-UHFFFAOYSA-N
XLogP2.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-5-(4-methoxyphenyl)sulfonylbenzene?
The IUPAC name of 1,2,3-trimethoxy-5-(4-methoxyphenyl)sulfonylbenzene (CID 12069730) is 1,2,3-trimethoxy-5-(4-methoxyphenyl)sulfonylbenzene.
What is the SMILES notation for 1,2,3-trimethoxy-5-(4-methoxyphenyl)sulfonylbenzene?
The canonical SMILES for 1,2,3-trimethoxy-5-(4-methoxyphenyl)sulfonylbenzene is COc1ccc(S(=O)(=O)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 1,2,3-trimethoxy-5-(4-methoxyphenyl)sulfonylbenzene?
The InChIKey is NYEDBTDROUDIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6S/c1-19-11-5-7-12(8-6-11)23(17,18)13-9-14(20-2)16(22-4)15(10-13)21-3/h5-10H,1-4H3.
What are the key properties of 1,2,3-trimethoxy-5-(4-methoxyphenyl)sulfonylbenzene?
1,2,3-trimethoxy-5-(4-methoxyphenyl)sulfonylbenzene has a molecular weight of 338.38 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-5-(4-methoxyphenyl)sulfonylbenzene is sourced from PubChem (CID 12069730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).