1-chloro-3-cyclopropylbenzene;trifluoromethanesulfonic acid

C10H10ClF3O3S — CID 87246766

IUPAC1-chloro-3-cyclopropylbenzene;trifluoromethanesulfonic acid
SMILESClc1cccc(C2CC2)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H9Cl.CHF3O3S/c10-9-3-1-2-8(6-9)7-4-5-7;2-1(3,4)8(5,6)7/h1-3,6-7H,4-5H2;(H,5,6,7)
InChIKeyYDYCLNNLKWYLOZ-UHFFFAOYSA-N
MW302.70 g/mol
LogP3.61
Rot. Bonds1

About 1-chloro-3-cyclopropylbenzene;trifluoromethanesulfonic acid

1-chloro-3-cyclopropylbenzene;trifluoromethanesulfonic acid (PubChem CID 87246766) has the molecular formula C10H10ClF3O3S and a molecular weight of 302.70 g/mol. Its IUPAC name is 1-chloro-3-cyclopropylbenzene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-chloro-3-cyclopropylbenzene;trifluoromethanesulfonic acid
PubChem CID87246766
Molecular FormulaC10H10ClF3O3S
Molecular Weight302.70 g/mol
Exact Mass302.00
IUPAC Name1-chloro-3-cyclopropylbenzene;trifluoromethanesulfonic acid
SMILESClc1cccc(C2CC2)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H9Cl.CHF3O3S/c10-9-3-1-2-8(6-9)7-4-5-7;2-1(3,4)8(5,6)7/h1-3,6-7H,4-5H2;(H,5,6,7)
InChIKeyYDYCLNNLKWYLOZ-UHFFFAOYSA-N
XLogP3.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.70
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-cyclopropylbenzene;trifluoromethanesulfonic acid?
The IUPAC name of 1-chloro-3-cyclopropylbenzene;trifluoromethanesulfonic acid (CID 87246766) is 1-chloro-3-cyclopropylbenzene;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-chloro-3-cyclopropylbenzene;trifluoromethanesulfonic acid?
The canonical SMILES for 1-chloro-3-cyclopropylbenzene;trifluoromethanesulfonic acid is Clc1cccc(C2CC2)c1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-chloro-3-cyclopropylbenzene;trifluoromethanesulfonic acid?
The InChIKey is YDYCLNNLKWYLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl.CHF3O3S/c10-9-3-1-2-8(6-9)7-4-5-7;2-1(3,4)8(5,6)7/h1-3,6-7H,4-5H2;(H,5,6,7).
What are the key properties of 1-chloro-3-cyclopropylbenzene;trifluoromethanesulfonic acid?
1-chloro-3-cyclopropylbenzene;trifluoromethanesulfonic acid has a molecular weight of 302.70 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-cyclopropylbenzene;trifluoromethanesulfonic acid is sourced from PubChem (CID 87246766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).