1-(3-chloro-2-methylpropyl)sulfonyl-2,3,4,5,6-pentafluorobenzene

C10H8ClF5O2S — CID 66103140

IUPAC1-(3-chloro-2-methylpropyl)sulfonyl-2,3,4,5,6-pentafluorobenzene
SMILESCC(CCl)CS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H8ClF5O2S/c1-4(2-11)3-19(17,18)10-8(15)6(13)5(12)7(14)9(10)16/h4H,2-3H2,1H3
InChIKeyLXEVYPRQMNJUKX-UHFFFAOYSA-N
MW322.68 g/mol
LogP3.03
Rot. Bonds4

About 1-(3-chloro-2-methylpropyl)sulfonyl-2,3,4,5,6-pentafluorobenzene

1-(3-chloro-2-methylpropyl)sulfonyl-2,3,4,5,6-pentafluorobenzene (PubChem CID 66103140) has the molecular formula C10H8ClF5O2S and a molecular weight of 322.68 g/mol. Its IUPAC name is 1-(3-chloro-2-methylpropyl)sulfonyl-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-(3-chloro-2-methylpropyl)sulfonyl-2,3,4,5,6-pentafluorobenzene
PubChem CID66103140
Molecular FormulaC10H8ClF5O2S
Molecular Weight322.68 g/mol
Exact Mass321.99
IUPAC Name1-(3-chloro-2-methylpropyl)sulfonyl-2,3,4,5,6-pentafluorobenzene
SMILESCC(CCl)CS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H8ClF5O2S/c1-4(2-11)3-19(17,18)10-8(15)6(13)5(12)7(14)9(10)16/h4H,2-3H2,1H3
InChIKeyLXEVYPRQMNJUKX-UHFFFAOYSA-N
XLogP3.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.68
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylpropyl)sulfonyl-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-(3-chloro-2-methylpropyl)sulfonyl-2,3,4,5,6-pentafluorobenzene (CID 66103140) is 1-(3-chloro-2-methylpropyl)sulfonyl-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-(3-chloro-2-methylpropyl)sulfonyl-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-(3-chloro-2-methylpropyl)sulfonyl-2,3,4,5,6-pentafluorobenzene is CC(CCl)CS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-(3-chloro-2-methylpropyl)sulfonyl-2,3,4,5,6-pentafluorobenzene?
The InChIKey is LXEVYPRQMNJUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF5O2S/c1-4(2-11)3-19(17,18)10-8(15)6(13)5(12)7(14)9(10)16/h4H,2-3H2,1H3.
What are the key properties of 1-(3-chloro-2-methylpropyl)sulfonyl-2,3,4,5,6-pentafluorobenzene?
1-(3-chloro-2-methylpropyl)sulfonyl-2,3,4,5,6-pentafluorobenzene has a molecular weight of 322.68 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylpropyl)sulfonyl-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 66103140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).