[4-(cyclopropylmethoxy)phenyl] 2,6-difluorobenzenesulfonate

C16H14F2O4S — CID 75526403

IUPAC[4-(cyclopropylmethoxy)phenyl] 2,6-difluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(OCC2CC2)cc1)c1c(F)cccc1F
InChIInChI=1S/C16H14F2O4S/c17-14-2-1-3-15(18)16(14)23(19,20)22-13-8-6-12(7-9-13)21-10-11-4-5-11/h1-3,6-9,11H,4-5,10H2
InChIKeyXZILHNIPOZJDRN-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.52
Rot. Bonds6

About [4-(cyclopropylmethoxy)phenyl] 2,6-difluorobenzenesulfonate

[4-(cyclopropylmethoxy)phenyl] 2,6-difluorobenzenesulfonate (PubChem CID 75526403) has the molecular formula C16H14F2O4S and a molecular weight of 340.35 g/mol. Its IUPAC name is [4-(cyclopropylmethoxy)phenyl] 2,6-difluorobenzenesulfonate.

Molecular Properties

Compound Name[4-(cyclopropylmethoxy)phenyl] 2,6-difluorobenzenesulfonate
PubChem CID75526403
Molecular FormulaC16H14F2O4S
Molecular Weight340.35 g/mol
Exact Mass340.06
IUPAC Name[4-(cyclopropylmethoxy)phenyl] 2,6-difluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(OCC2CC2)cc1)c1c(F)cccc1F
InChIInChI=1S/C16H14F2O4S/c17-14-2-1-3-15(18)16(14)23(19,20)22-13-8-6-12(7-9-13)21-10-11-4-5-11/h1-3,6-9,11H,4-5,10H2
InChIKeyXZILHNIPOZJDRN-UHFFFAOYSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.52
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 [4-(cyclopropylmethoxy)phenyl] 2,6-difluorobenzenesulfonate?
The IUPAC name of [4-(cyclopropylmethoxy)phenyl] 2,6-difluorobenzenesulfonate (CID 75526403) is [4-(cyclopropylmethoxy)phenyl] 2,6-difluorobenzenesulfonate.
What is the SMILES notation for [4-(cyclopropylmethoxy)phenyl] 2,6-difluorobenzenesulfonate?
The canonical SMILES for [4-(cyclopropylmethoxy)phenyl] 2,6-difluorobenzenesulfonate is O=S(=O)(Oc1ccc(OCC2CC2)cc1)c1c(F)cccc1F.
What is the InChIKey of [4-(cyclopropylmethoxy)phenyl] 2,6-difluorobenzenesulfonate?
The InChIKey is XZILHNIPOZJDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O4S/c17-14-2-1-3-15(18)16(14)23(19,20)22-13-8-6-12(7-9-13)21-10-11-4-5-11/h1-3,6-9,11H,4-5,10H2.
What are the key properties of [4-(cyclopropylmethoxy)phenyl] 2,6-difluorobenzenesulfonate?
[4-(cyclopropylmethoxy)phenyl] 2,6-difluorobenzenesulfonate has a molecular weight of 340.35 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethoxy)phenyl] 2,6-difluorobenzenesulfonate is sourced from PubChem (CID 75526403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).