2-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-3-sulfonyl chloride

C18H17ClO5S2 — CID 22998421

IUPAC2-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-3-sulfonyl chloride
SMILESCOc1cc(Cc2sc3ccccc3c2S(=O)(=O)Cl)cc(OC)c1OC
InChIInChI=1S/C18H17ClO5S2/c1-22-13-8-11(9-14(23-2)17(13)24-3)10-16-18(26(19,20)21)12-6-4-5-7-15(12)25-16/h4-9H,10H2,1-3H3
InChIKeyLXGVDSWNNGBJEJ-UHFFFAOYSA-N
MW412.92 g/mol
LogP4.45
Rot. Bonds6

About 2-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-3-sulfonyl chloride

2-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-3-sulfonyl chloride (PubChem CID 22998421) has the molecular formula C18H17ClO5S2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 2-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-3-sulfonyl chloride.

Molecular Properties

Compound Name2-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-3-sulfonyl chloride
PubChem CID22998421
Molecular FormulaC18H17ClO5S2
Molecular Weight412.92 g/mol
Exact Mass412.02
IUPAC Name2-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-3-sulfonyl chloride
SMILESCOc1cc(Cc2sc3ccccc3c2S(=O)(=O)Cl)cc(OC)c1OC
InChIInChI=1S/C18H17ClO5S2/c1-22-13-8-11(9-14(23-2)17(13)24-3)10-16-18(26(19,20)21)12-6-4-5-7-15(12)25-16/h4-9H,10H2,1-3H3
InChIKeyLXGVDSWNNGBJEJ-UHFFFAOYSA-N
XLogP4.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-3-sulfonyl chloride?
The IUPAC name of 2-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-3-sulfonyl chloride (CID 22998421) is 2-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-3-sulfonyl chloride.
What is the SMILES notation for 2-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-3-sulfonyl chloride?
The canonical SMILES for 2-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-3-sulfonyl chloride is COc1cc(Cc2sc3ccccc3c2S(=O)(=O)Cl)cc(OC)c1OC.
What is the InChIKey of 2-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-3-sulfonyl chloride?
The InChIKey is LXGVDSWNNGBJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO5S2/c1-22-13-8-11(9-14(23-2)17(13)24-3)10-16-18(26(19,20)21)12-6-4-5-7-15(12)25-16/h4-9H,10H2,1-3H3.
What are the key properties of 2-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-3-sulfonyl chloride?
2-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-3-sulfonyl chloride has a molecular weight of 412.92 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-3-sulfonyl chloride is sourced from PubChem (CID 22998421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).