4-(2-methylprop-2-enoxy)-3-phenylbenzenesulfonyl chloride

C16H15ClO3S — CID 82912553

IUPAC4-(2-methylprop-2-enoxy)-3-phenylbenzenesulfonyl chloride
SMILESC=C(C)COc1ccc(S(=O)(=O)Cl)cc1-c1ccccc1
InChIInChI=1S/C16H15ClO3S/c1-12(2)11-20-16-9-8-14(21(17,18)19)10-15(16)13-6-4-3-5-7-13/h3-10H,1,11H2,2H3
InChIKeyMEAMCAZUMRCXPO-UHFFFAOYSA-N
MW322.81 g/mol
LogP4.24
Rot. Bonds5

About 4-(2-methylprop-2-enoxy)-3-phenylbenzenesulfonyl chloride

4-(2-methylprop-2-enoxy)-3-phenylbenzenesulfonyl chloride (PubChem CID 82912553) has the molecular formula C16H15ClO3S and a molecular weight of 322.81 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoxy)-3-phenylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(2-methylprop-2-enoxy)-3-phenylbenzenesulfonyl chloride
PubChem CID82912553
Molecular FormulaC16H15ClO3S
Molecular Weight322.81 g/mol
Exact Mass322.04
IUPAC Name4-(2-methylprop-2-enoxy)-3-phenylbenzenesulfonyl chloride
SMILESC=C(C)COc1ccc(S(=O)(=O)Cl)cc1-c1ccccc1
InChIInChI=1S/C16H15ClO3S/c1-12(2)11-20-16-9-8-14(21(17,18)19)10-15(16)13-6-4-3-5-7-13/h3-10H,1,11H2,2H3
InChIKeyMEAMCAZUMRCXPO-UHFFFAOYSA-N
XLogP4.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-4-prop-2-enoxybenzenesulfonyl chloride
CID 82909640
4-(3-fluoropropoxy)-3-phenylbenzenesulfonyl chloride
CID 81106787
1-(2-methylprop-2-enoxy)-2-phenylbenzene
CID 70267118
4-(2-bromoprop-2-enoxy)-3-phenylbenzenesulfonamide
CID 82914133
3-methoxy-4-phenylbenzenesulfonyl chloride
CID 115059705
3-ethyl-4-phenylbenzenesulfonyl chloride
CID 87181125
1,2-bis(2-methylprop-2-enoxy)benzene
CID 10878622
3-bromo-4-(2-methylidenebutoxy)benzenesulfonyl chloride
CID 82909746
sodium 2-(2-methylprop-2-enoxy)benzenesulfonate
CID 23690904
4-[(E)-3-chloroprop-2-enoxy]-3-phenylbenzenesulfonamide
CID 82914140
tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate
CID 86627028
3-[2-(2-methylprop-2-enoxy)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117399111

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoxy)-3-phenylbenzenesulfonyl chloride?
The IUPAC name of 4-(2-methylprop-2-enoxy)-3-phenylbenzenesulfonyl chloride (CID 82912553) is 4-(2-methylprop-2-enoxy)-3-phenylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(2-methylprop-2-enoxy)-3-phenylbenzenesulfonyl chloride?
The canonical SMILES for 4-(2-methylprop-2-enoxy)-3-phenylbenzenesulfonyl chloride is C=C(C)COc1ccc(S(=O)(=O)Cl)cc1-c1ccccc1.
What is the InChIKey of 4-(2-methylprop-2-enoxy)-3-phenylbenzenesulfonyl chloride?
The InChIKey is MEAMCAZUMRCXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3S/c1-12(2)11-20-16-9-8-14(21(17,18)19)10-15(16)13-6-4-3-5-7-13/h3-10H,1,11H2,2H3.
What are the key properties of 4-(2-methylprop-2-enoxy)-3-phenylbenzenesulfonyl chloride?
4-(2-methylprop-2-enoxy)-3-phenylbenzenesulfonyl chloride has a molecular weight of 322.81 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoxy)-3-phenylbenzenesulfonyl chloride is sourced from PubChem (CID 82912553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).