(2-fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate

C17H19FO4S — CID 15006307

IUPAC(2-fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)COCc2ccccc2)cc1
InChIInChI=1S/C17H19FO4S/c1-14-7-9-17(10-8-14)23(19,20)22-13-16(18)12-21-11-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3
InChIKeyBOHGZLGFURFJNW-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.26
Rot. Bonds8

About (2-fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate

(2-fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate (PubChem CID 15006307) has the molecular formula C17H19FO4S and a molecular weight of 338.40 g/mol. Its IUPAC name is (2-fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
PubChem CID15006307
Molecular FormulaC17H19FO4S
Molecular Weight338.40 g/mol
Exact Mass338.10
IUPAC Name(2-fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)COCc2ccccc2)cc1
InChIInChI=1S/C17H19FO4S/c1-14-7-9-17(10-8-14)23(19,20)22-13-16(18)12-21-11-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3
InChIKeyBOHGZLGFURFJNW-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate (CID 15006307) is (2-fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(F)COCc2ccccc2)cc1.
What is the InChIKey of (2-fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate?
The InChIKey is BOHGZLGFURFJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FO4S/c1-14-7-9-17(10-8-14)23(19,20)22-13-16(18)12-21-11-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3.
What are the key properties of (2-fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate?
(2-fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate has a molecular weight of 338.40 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 15006307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).