5-fluoro-2-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride

C12H16ClFO4S — CID 103020699

IUPAC5-fluoro-2-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride
SMILESCOC(C)(C)CCOc1ccc(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H16ClFO4S/c1-12(2,17-3)6-7-18-10-5-4-9(14)8-11(10)19(13,15)16/h4-5,8H,6-7H2,1-3H3
InChIKeyPXRYXQHAQNOQDS-UHFFFAOYSA-N
MW310.77 g/mol
LogP2.95
Rot. Bonds6

About 5-fluoro-2-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride

5-fluoro-2-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride (PubChem CID 103020699) has the molecular formula C12H16ClFO4S and a molecular weight of 310.77 g/mol. Its IUPAC name is 5-fluoro-2-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name5-fluoro-2-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride
PubChem CID103020699
Molecular FormulaC12H16ClFO4S
Molecular Weight310.77 g/mol
Exact Mass310.04
IUPAC Name5-fluoro-2-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride
SMILESCOC(C)(C)CCOc1ccc(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H16ClFO4S/c1-12(2,17-3)6-7-18-10-5-4-9(14)8-11(10)19(13,15)16/h4-5,8H,6-7H2,1-3H3
InChIKeyPXRYXQHAQNOQDS-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride
CID 65094135
5-fluoro-2-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride
CID 113326287
5-fluoro-2-pentoxybenzenesulfonyl chloride
CID 62104235
5-fluoro-2-[3-(2-methoxyethoxy)propoxy]benzenesulfonyl chloride
CID 103409266
5-fluoro-2-(2-methylpropoxy)benzenesulfonyl chloride
CID 78986424
5-fluoro-2-pent-4-enoxybenzenesulfonyl chloride
CID 82910510
5-fluoro-2-[3-(methylamino)-3-oxopropoxy]benzenesulfonyl chloride
CID 82910105
2-(3,3-dimethylbutoxy)-5-fluorobenzenesulfonamide
CID 62105180
(1S)-1-[5-fluoro-2-(3-methoxy-3-methylbutoxy)phenyl]ethanamine
CID 103032866
2-[3-(ethylamino)-3-oxopropoxy]-5-fluorobenzenesulfonyl chloride
CID 82910267
5-fluoro-2-(2-piperidin-1-ylethoxy)benzenesulfonyl chloride
CID 82910013
5-fluoro-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzenesulfonyl chloride
CID 82910757

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride?
The IUPAC name of 5-fluoro-2-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride (CID 103020699) is 5-fluoro-2-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride.
What is the SMILES notation for 5-fluoro-2-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride?
The canonical SMILES for 5-fluoro-2-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride is COC(C)(C)CCOc1ccc(F)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-fluoro-2-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride?
The InChIKey is PXRYXQHAQNOQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO4S/c1-12(2,17-3)6-7-18-10-5-4-9(14)8-11(10)19(13,15)16/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 5-fluoro-2-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride?
5-fluoro-2-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride has a molecular weight of 310.77 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride is sourced from PubChem (CID 103020699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).