(3-fluoro-4-methoxyphenyl) 4-methylbenzenesulfonate

C14H13FO4S — CID 138977108

IUPAC(3-fluoro-4-methoxyphenyl) 4-methylbenzenesulfonate
SMILESCOc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1F
InChIInChI=1S/C14H13FO4S/c1-10-3-6-12(7-4-10)20(16,17)19-11-5-8-14(18-2)13(15)9-11/h3-9H,1-2H3
InChIKeyDYHQRUBUOLIFAH-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.91
Rot. Bonds4

About (3-fluoro-4-methoxyphenyl) 4-methylbenzenesulfonate

(3-fluoro-4-methoxyphenyl) 4-methylbenzenesulfonate (PubChem CID 138977108) has the molecular formula C14H13FO4S and a molecular weight of 296.32 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl) 4-methylbenzenesulfonate
PubChem CID138977108
Molecular FormulaC14H13FO4S
Molecular Weight296.32 g/mol
Exact Mass296.05
IUPAC Name(3-fluoro-4-methoxyphenyl) 4-methylbenzenesulfonate
SMILESCOc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1F
InChIInChI=1S/C14H13FO4S/c1-10-3-6-12(7-4-10)20(16,17)19-11-5-8-14(18-2)13(15)9-11/h3-9H,1-2H3
InChIKeyDYHQRUBUOLIFAH-UHFFFAOYSA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.91
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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Related Compounds

4-[2-(3-Fluoro-4-methoxy-phenyl)-cyclopent-1-enyl]-benzenesulfonamide
CID 10269175
Phenyl p-toluenesulfonate
CID 223146
4-[(4-Methoxyphenyl)tellanylmethyl]benzenesulfonamide
CID 155523492
2-Fluoro-4-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-1-methoxy-benzene
CID 9902810
1-[(4-Methoxyphenyl)methylsulfanylsulfonyl]-4-methylbenzene
CID 11958102
2-Methoxyphenyl 4-methylbenzenesulfonate
CID 242311
4-[2-(3-Methoxy-phenyl)-vinyl]-benzenesulfonamide
CID 5472641
1-Methyl-4-[[4-(trifluoromethoxy)phenyl]methylsulfanylsulfonyl]benzene
CID 164614309
4-Methoxyphenyl 2-phenylethenesulfonate
CID 6036014
4-Methoxyphenyl phenylmethanesulfonate
CID 15074559
4-[2-(Fluoromethoxy)phenyl]benzenesulfonamide
CID 168291403
1-fluoro-2-[(E)-2-(2-methoxyphenyl)sulfonylethenyl]benzene
CID 72189062

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl) 4-methylbenzenesulfonate?
The IUPAC name of (3-fluoro-4-methoxyphenyl) 4-methylbenzenesulfonate (CID 138977108) is (3-fluoro-4-methoxyphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl) 4-methylbenzenesulfonate is COc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl) 4-methylbenzenesulfonate?
The InChIKey is DYHQRUBUOLIFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FO4S/c1-10-3-6-12(7-4-10)20(16,17)19-11-5-8-14(18-2)13(15)9-11/h3-9H,1-2H3.
What are the key properties of (3-fluoro-4-methoxyphenyl) 4-methylbenzenesulfonate?
(3-fluoro-4-methoxyphenyl) 4-methylbenzenesulfonate has a molecular weight of 296.32 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 138977108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).