3-chloro-2-[(4-methylsulfonylphenoxy)methyl]-1-benzothiophene

C16H13ClO3S2 — CID 51111305

IUPAC3-chloro-2-[(4-methylsulfonylphenoxy)methyl]-1-benzothiophene
SMILESCS(=O)(=O)c1ccc(OCc2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C16H13ClO3S2/c1-22(18,19)12-8-6-11(7-9-12)20-10-15-16(17)13-4-2-3-5-14(13)21-15/h2-9H,10H2,1H3
InChIKeyBKHPKTLBYKSYCV-UHFFFAOYSA-N
MW352.86 g/mol
LogP4.54
Rot. Bonds4

About 3-chloro-2-[(4-methylsulfonylphenoxy)methyl]-1-benzothiophene

3-chloro-2-[(4-methylsulfonylphenoxy)methyl]-1-benzothiophene (PubChem CID 51111305) has the molecular formula C16H13ClO3S2 and a molecular weight of 352.86 g/mol. Its IUPAC name is 3-chloro-2-[(4-methylsulfonylphenoxy)methyl]-1-benzothiophene.

Molecular Properties

Compound Name3-chloro-2-[(4-methylsulfonylphenoxy)methyl]-1-benzothiophene
PubChem CID51111305
Molecular FormulaC16H13ClO3S2
Molecular Weight352.86 g/mol
Exact Mass352.00
IUPAC Name3-chloro-2-[(4-methylsulfonylphenoxy)methyl]-1-benzothiophene
SMILESCS(=O)(=O)c1ccc(OCc2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C16H13ClO3S2/c1-22(18,19)12-8-6-11(7-9-12)20-10-15-16(17)13-4-2-3-5-14(13)21-15/h2-9H,10H2,1H3
InChIKeyBKHPKTLBYKSYCV-UHFFFAOYSA-N
XLogP4.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-methylsulfonylphenoxy)methyl]-1-benzothiophene?
The IUPAC name of 3-chloro-2-[(4-methylsulfonylphenoxy)methyl]-1-benzothiophene (CID 51111305) is 3-chloro-2-[(4-methylsulfonylphenoxy)methyl]-1-benzothiophene.
What is the SMILES notation for 3-chloro-2-[(4-methylsulfonylphenoxy)methyl]-1-benzothiophene?
The canonical SMILES for 3-chloro-2-[(4-methylsulfonylphenoxy)methyl]-1-benzothiophene is CS(=O)(=O)c1ccc(OCc2sc3ccccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-2-[(4-methylsulfonylphenoxy)methyl]-1-benzothiophene?
The InChIKey is BKHPKTLBYKSYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO3S2/c1-22(18,19)12-8-6-11(7-9-12)20-10-15-16(17)13-4-2-3-5-14(13)21-15/h2-9H,10H2,1H3.
What are the key properties of 3-chloro-2-[(4-methylsulfonylphenoxy)methyl]-1-benzothiophene?
3-chloro-2-[(4-methylsulfonylphenoxy)methyl]-1-benzothiophene has a molecular weight of 352.86 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(4-methylsulfonylphenoxy)methyl]-1-benzothiophene is sourced from PubChem (CID 51111305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).