3-fluoropropyl 4-methylbenzenesulfonate

C10H13FO3S — CID 6366774

IUPAC3-fluoropropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCF)cc1
InChIInChI=1S/C10H13FO3S/c1-9-3-5-10(6-4-9)15(12,13)14-8-2-7-11/h3-6H,2,7-8H2,1H3
InChIKeyPYCKJIAEKJWSKM-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.06
Rot. Bonds5

About 3-fluoropropyl 4-methylbenzenesulfonate

3-fluoropropyl 4-methylbenzenesulfonate (PubChem CID 6366774) has the molecular formula C10H13FO3S and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-fluoropropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-fluoropropyl 4-methylbenzenesulfonate
PubChem CID6366774
Molecular FormulaC10H13FO3S
Molecular Weight232.28 g/mol
Exact Mass232.06
IUPAC Name3-fluoropropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCF)cc1
InChIInChI=1S/C10H13FO3S/c1-9-3-5-10(6-4-9)15(12,13)14-8-2-7-11/h3-6H,2,7-8H2,1H3
InChIKeyPYCKJIAEKJWSKM-UHFFFAOYSA-N
XLogP2.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl 4-methylbenzenesulfonate?
The IUPAC name of 3-fluoropropyl 4-methylbenzenesulfonate (CID 6366774) is 3-fluoropropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-fluoropropyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-fluoropropyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCF)cc1.
What is the InChIKey of 3-fluoropropyl 4-methylbenzenesulfonate?
The InChIKey is PYCKJIAEKJWSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO3S/c1-9-3-5-10(6-4-9)15(12,13)14-8-2-7-11/h3-6H,2,7-8H2,1H3.
What are the key properties of 3-fluoropropyl 4-methylbenzenesulfonate?
3-fluoropropyl 4-methylbenzenesulfonate has a molecular weight of 232.28 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 6366774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).