1-but-1-enyl-3-(3-but-1-enyl-5-chloro-2-methoxyphenyl)sulfonyl-5-chloro-2-methoxybenzene

C22H24Cl2O4S — CID 172684806

IUPAC1-but-1-enyl-3-(3-but-1-enyl-5-chloro-2-methoxyphenyl)sulfonyl-5-chloro-2-methoxybenzene
SMILESCCC=Cc1cc(Cl)cc(S(=O)(=O)c2cc(Cl)cc(C=CCC)c2OC)c1OC
InChIInChI=1S/C22H24Cl2O4S/c1-5-7-9-15-11-17(23)13-19(21(15)27-3)29(25,26)20-14-18(24)12-16(10-8-6-2)22(20)28-4/h7-14H,5-6H2,1-4H3
InChIKeyAWTSBMPMLJMPBQ-UHFFFAOYSA-N
MW455.40 g/mol
LogP6.69
Rot. Bonds8

About 1-but-1-enyl-3-(3-but-1-enyl-5-chloro-2-methoxyphenyl)sulfonyl-5-chloro-2-methoxybenzene

1-but-1-enyl-3-(3-but-1-enyl-5-chloro-2-methoxyphenyl)sulfonyl-5-chloro-2-methoxybenzene (PubChem CID 172684806) has the molecular formula C22H24Cl2O4S and a molecular weight of 455.40 g/mol. Its IUPAC name is 1-but-1-enyl-3-(3-but-1-enyl-5-chloro-2-methoxyphenyl)sulfonyl-5-chloro-2-methoxybenzene.

Molecular Properties

Compound Name1-but-1-enyl-3-(3-but-1-enyl-5-chloro-2-methoxyphenyl)sulfonyl-5-chloro-2-methoxybenzene
PubChem CID172684806
Molecular FormulaC22H24Cl2O4S
Molecular Weight455.40 g/mol
Exact Mass454.08
IUPAC Name1-but-1-enyl-3-(3-but-1-enyl-5-chloro-2-methoxyphenyl)sulfonyl-5-chloro-2-methoxybenzene
SMILESCCC=Cc1cc(Cl)cc(S(=O)(=O)c2cc(Cl)cc(C=CCC)c2OC)c1OC
InChIInChI=1S/C22H24Cl2O4S/c1-5-7-9-15-11-17(23)13-19(21(15)27-3)29(25,26)20-14-18(24)12-16(10-8-6-2)22(20)28-4/h7-14H,5-6H2,1-4H3
InChIKeyAWTSBMPMLJMPBQ-UHFFFAOYSA-N
XLogP6.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(E)-2-(3-chlorophenyl)ethenyl]sulfonyl-2-methoxybenzene
CID 76310928
4-Chloro-2-(4-methylphenyl)sulfonyl-1-(trifluoromethoxy)benzene
CID 20259966
5'-Chloro-4-[(4-fluorophenyl)sulfonyl]-2'-methoxy-2-methylbiphenyl
CID 67240287
1-(5-Chloro-2-methoxyphenyl)-2-fluoro-3-(4-fluorophenyl)sulfonylbenzene
CID 68641775
6-Chloro-2-ethyl-2-(trifluoromethyl)chromene-8-sulfonyl chloride
CID 141098005
1-[(E)-2-(benzenesulfonyl)-2-(4-methoxyphenyl)ethenyl]-3-chlorobenzene
CID 168329672
4-Chloro-2-[(2-fluorophenyl)sulfinylmethyl]-1-methoxybenzene
CID 63791049
4-Chloro-2-[(4-fluorophenyl)sulfinylmethyl]-1-methoxybenzene
CID 63791402
4-Chloro-2-[(3-fluorophenyl)sulfinylmethyl]-1-methoxybenzene
CID 80032219
4-Chloro-2-[(3-fluorophenyl)sulfonylmethyl]-1-methoxybenzene
CID 80032231
5-Chloro-2-methoxy-3-methylbenzenesulfonyl fluoride
CID 82292288
3-Chloro-2-fluoro-6-methoxy-5-methylbenzenesulfonyl chloride
CID 84713464

Frequently Asked Questions

What is the IUPAC name of 1-but-1-enyl-3-(3-but-1-enyl-5-chloro-2-methoxyphenyl)sulfonyl-5-chloro-2-methoxybenzene?
The IUPAC name of 1-but-1-enyl-3-(3-but-1-enyl-5-chloro-2-methoxyphenyl)sulfonyl-5-chloro-2-methoxybenzene (CID 172684806) is 1-but-1-enyl-3-(3-but-1-enyl-5-chloro-2-methoxyphenyl)sulfonyl-5-chloro-2-methoxybenzene.
What is the SMILES notation for 1-but-1-enyl-3-(3-but-1-enyl-5-chloro-2-methoxyphenyl)sulfonyl-5-chloro-2-methoxybenzene?
The canonical SMILES for 1-but-1-enyl-3-(3-but-1-enyl-5-chloro-2-methoxyphenyl)sulfonyl-5-chloro-2-methoxybenzene is CCC=Cc1cc(Cl)cc(S(=O)(=O)c2cc(Cl)cc(C=CCC)c2OC)c1OC.
What is the InChIKey of 1-but-1-enyl-3-(3-but-1-enyl-5-chloro-2-methoxyphenyl)sulfonyl-5-chloro-2-methoxybenzene?
The InChIKey is AWTSBMPMLJMPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2O4S/c1-5-7-9-15-11-17(23)13-19(21(15)27-3)29(25,26)20-14-18(24)12-16(10-8-6-2)22(20)28-4/h7-14H,5-6H2,1-4H3.
What are the key properties of 1-but-1-enyl-3-(3-but-1-enyl-5-chloro-2-methoxyphenyl)sulfonyl-5-chloro-2-methoxybenzene?
1-but-1-enyl-3-(3-but-1-enyl-5-chloro-2-methoxyphenyl)sulfonyl-5-chloro-2-methoxybenzene has a molecular weight of 455.40 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-enyl-3-(3-but-1-enyl-5-chloro-2-methoxyphenyl)sulfonyl-5-chloro-2-methoxybenzene is sourced from PubChem (CID 172684806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).