(3,4-dichlorophenyl) (4-fluorophenyl)methanesulfonate

C13H9Cl2FO3S — CID 32673387

IUPAC(3,4-dichlorophenyl) (4-fluorophenyl)methanesulfonate
SMILESO=S(=O)(Cc1ccc(F)cc1)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl2FO3S/c14-12-6-5-11(7-13(12)15)19-20(17,18)8-9-1-3-10(16)4-2-9/h1-7H,8H2
InChIKeyUUXMUTPVFFQNOG-UHFFFAOYSA-N
MW335.18 g/mol
LogP4.04
Rot. Bonds4

About (3,4-dichlorophenyl) (4-fluorophenyl)methanesulfonate

(3,4-dichlorophenyl) (4-fluorophenyl)methanesulfonate (PubChem CID 32673387) has the molecular formula C13H9Cl2FO3S and a molecular weight of 335.18 g/mol. Its IUPAC name is (3,4-dichlorophenyl) (4-fluorophenyl)methanesulfonate.

Molecular Properties

Compound Name(3,4-dichlorophenyl) (4-fluorophenyl)methanesulfonate
PubChem CID32673387
Molecular FormulaC13H9Cl2FO3S
Molecular Weight335.18 g/mol
Exact Mass333.96
IUPAC Name(3,4-dichlorophenyl) (4-fluorophenyl)methanesulfonate
SMILESO=S(=O)(Cc1ccc(F)cc1)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl2FO3S/c14-12-6-5-11(7-13(12)15)19-20(17,18)8-9-1-3-10(16)4-2-9/h1-7H,8H2
InChIKeyUUXMUTPVFFQNOG-UHFFFAOYSA-N
XLogP4.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) (3,4-dichlorophenyl)methanesulfonate
CID 56514564
1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]methanesulfonamide
CID 46771997
(4-hydroxyphenyl) (4-chlorophenyl)methanesulfonate
CID 139609378
1,2-dichloro-4-[2-(4-fluorophenyl)ethenylsulfonylmethyl]benzene
CID 54262996
methyl 2-[(3,4-dichlorophenyl)methylsulfonyloxy]-4-methoxybenzoate
CID 56579059
3,4-dichloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 5183211
1-(3,4-dichlorophenyl)-N-ethyl-N-(4-fluorophenyl)methanesulfonamide
CID 56512863
N-[2-(3,4-dichlorophenyl)ethyl]-4-fluorobenzenesulfonamide
CID 3716160
(3,5-dichloro-2-pyridinyl) (3-fluorophenyl)methanesulfonate
CID 573189
2-(3,4-dichlorophenoxy)-1-(2,5-difluorophenyl)ethanone
CID 60624448
(4-fluorophenyl)methanesulfonamide
CID 16785078
2-chloro-5-[(4-fluorophenyl)sulfonylmethyl]aniline
CID 43444225

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl) (4-fluorophenyl)methanesulfonate?
The IUPAC name of (3,4-dichlorophenyl) (4-fluorophenyl)methanesulfonate (CID 32673387) is (3,4-dichlorophenyl) (4-fluorophenyl)methanesulfonate.
What is the SMILES notation for (3,4-dichlorophenyl) (4-fluorophenyl)methanesulfonate?
The canonical SMILES for (3,4-dichlorophenyl) (4-fluorophenyl)methanesulfonate is O=S(=O)(Cc1ccc(F)cc1)Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl) (4-fluorophenyl)methanesulfonate?
The InChIKey is UUXMUTPVFFQNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FO3S/c14-12-6-5-11(7-13(12)15)19-20(17,18)8-9-1-3-10(16)4-2-9/h1-7H,8H2.
What are the key properties of (3,4-dichlorophenyl) (4-fluorophenyl)methanesulfonate?
(3,4-dichlorophenyl) (4-fluorophenyl)methanesulfonate has a molecular weight of 335.18 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl) (4-fluorophenyl)methanesulfonate is sourced from PubChem (CID 32673387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).