4-(2-chloroethylsulfonyl)-2-fluoro-1-methoxybenzene

C9H10ClFO3S — CID 82049547

IUPAC4-(2-chloroethylsulfonyl)-2-fluoro-1-methoxybenzene
SMILESCOc1ccc(S(=O)(=O)CCCl)cc1F
InChIInChI=1S/C9H10ClFO3S/c1-14-9-3-2-7(6-8(9)11)15(12,13)5-4-10/h2-3,6H,4-5H2,1H3
InChIKeyNJBAWNULADMGJR-UHFFFAOYSA-N
MW252.69 g/mol
LogP1.85
Rot. Bonds4

About 4-(2-chloroethylsulfonyl)-2-fluoro-1-methoxybenzene

4-(2-chloroethylsulfonyl)-2-fluoro-1-methoxybenzene (PubChem CID 82049547) has the molecular formula C9H10ClFO3S and a molecular weight of 252.69 g/mol. Its IUPAC name is 4-(2-chloroethylsulfonyl)-2-fluoro-1-methoxybenzene.

Molecular Properties

Compound Name4-(2-chloroethylsulfonyl)-2-fluoro-1-methoxybenzene
PubChem CID82049547
Molecular FormulaC9H10ClFO3S
Molecular Weight252.69 g/mol
Exact Mass252.00
IUPAC Name4-(2-chloroethylsulfonyl)-2-fluoro-1-methoxybenzene
SMILESCOc1ccc(S(=O)(=O)CCCl)cc1F
InChIInChI=1S/C9H10ClFO3S/c1-14-9-3-2-7(6-8(9)11)15(12,13)5-4-10/h2-3,6H,4-5H2,1H3
InChIKeyNJBAWNULADMGJR-UHFFFAOYSA-N
XLogP1.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.69
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloroethylsulfonyl)-1,2,3-trimethoxybenzene
CID 19869410
3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
CID 174836017
1-chloro-2,3,5,6-tetrafluoro-4-(3-fluoro-4-methoxyphenyl)sulfonylbenzene
CID 54521867
2-(3-fluoro-4-methoxyphenyl)sulfonyloxyacetic acid
CID 82049845
N-(4-chlorophenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 19109264
methyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetate
CID 100541348
3-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 37478597
3-fluoro-4-methoxy-N-(2,4,5-trichlorophenyl)benzenesulfonamide
CID 112811750
ethyl 2-(3,5-dichloro-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetate
CID 100543464
2-(N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid
CID 100541360
N-(4-ethoxyphenyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide
CID 99705186
1-ethyl-4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazine
CID 39730317

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethylsulfonyl)-2-fluoro-1-methoxybenzene?
The IUPAC name of 4-(2-chloroethylsulfonyl)-2-fluoro-1-methoxybenzene (CID 82049547) is 4-(2-chloroethylsulfonyl)-2-fluoro-1-methoxybenzene.
What is the SMILES notation for 4-(2-chloroethylsulfonyl)-2-fluoro-1-methoxybenzene?
The canonical SMILES for 4-(2-chloroethylsulfonyl)-2-fluoro-1-methoxybenzene is COc1ccc(S(=O)(=O)CCCl)cc1F.
What is the InChIKey of 4-(2-chloroethylsulfonyl)-2-fluoro-1-methoxybenzene?
The InChIKey is NJBAWNULADMGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFO3S/c1-14-9-3-2-7(6-8(9)11)15(12,13)5-4-10/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-(2-chloroethylsulfonyl)-2-fluoro-1-methoxybenzene?
4-(2-chloroethylsulfonyl)-2-fluoro-1-methoxybenzene has a molecular weight of 252.69 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethylsulfonyl)-2-fluoro-1-methoxybenzene is sourced from PubChem (CID 82049547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).