2-phenylethyl 4-methylbenzenesulfinate

C15H16O2S — CID 11184540

IUPAC2-phenylethyl 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C15H16O2S/c1-13-7-9-15(10-8-13)18(16)17-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyVNBRZGGORLATFY-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.28
Rot. Bonds5

About 2-phenylethyl 4-methylbenzenesulfinate

2-phenylethyl 4-methylbenzenesulfinate (PubChem CID 11184540) has the molecular formula C15H16O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-phenylethyl 4-methylbenzenesulfinate.

Molecular Properties

Compound Name2-phenylethyl 4-methylbenzenesulfinate
PubChem CID11184540
Molecular FormulaC15H16O2S
Molecular Weight260.36 g/mol
Exact Mass260.09
IUPAC Name2-phenylethyl 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C15H16O2S/c1-13-7-9-15(10-8-13)18(16)17-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyVNBRZGGORLATFY-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-methylbenzenesulfinate?
The IUPAC name of 2-phenylethyl 4-methylbenzenesulfinate (CID 11184540) is 2-phenylethyl 4-methylbenzenesulfinate.
What is the SMILES notation for 2-phenylethyl 4-methylbenzenesulfinate?
The canonical SMILES for 2-phenylethyl 4-methylbenzenesulfinate is Cc1ccc(S(=O)OCCc2ccccc2)cc1.
What is the InChIKey of 2-phenylethyl 4-methylbenzenesulfinate?
The InChIKey is VNBRZGGORLATFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2S/c1-13-7-9-15(10-8-13)18(16)17-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3.
What are the key properties of 2-phenylethyl 4-methylbenzenesulfinate?
2-phenylethyl 4-methylbenzenesulfinate has a molecular weight of 260.36 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-methylbenzenesulfinate is sourced from PubChem (CID 11184540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).