1-[(Z)-2-(2-chloroethyl)undec-2-enyl]sulfonyl-4-methylbenzene

C20H31ClO2S — CID 176831801

IUPAC1-[(Z)-2-(2-chloroethyl)undec-2-enyl]sulfonyl-4-methylbenzene
SMILESCCCCCCCC/C=C(/CCCl)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H31ClO2S/c1-3-4-5-6-7-8-9-10-19(15-16-21)17-24(22,23)20-13-11-18(2)12-14-20/h10-14H,3-9,15-17H2,1-2H3/b19-10-
InChIKeyKXPHBXSLABBCJH-GRSHGNNSSA-N
MW370.99 g/mol
LogP6.07
Rot. Bonds12

About 1-[(Z)-2-(2-chloroethyl)undec-2-enyl]sulfonyl-4-methylbenzene

1-[(Z)-2-(2-chloroethyl)undec-2-enyl]sulfonyl-4-methylbenzene (PubChem CID 176831801) has the molecular formula C20H31ClO2S and a molecular weight of 370.99 g/mol. Its IUPAC name is 1-[(Z)-2-(2-chloroethyl)undec-2-enyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(Z)-2-(2-chloroethyl)undec-2-enyl]sulfonyl-4-methylbenzene
PubChem CID176831801
Molecular FormulaC20H31ClO2S
Molecular Weight370.99 g/mol
Exact Mass370.17
IUPAC Name1-[(Z)-2-(2-chloroethyl)undec-2-enyl]sulfonyl-4-methylbenzene
SMILESCCCCCCCC/C=C(/CCCl)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H31ClO2S/c1-3-4-5-6-7-8-9-10-19(15-16-21)17-24(22,23)20-13-11-18(2)12-14-20/h10-14H,3-9,15-17H2,1-2H3/b19-10-
InChIKeyKXPHBXSLABBCJH-GRSHGNNSSA-N
XLogP6.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.99
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2Z,5E)-2-(2-chloroethyl)-6-phenylhexa-2,5-dienyl]sulfonyl-4-methylbenzene
CID 176831789
1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate
CID 135012880
1-[(2E)-2,8-dimethylnona-2,7-dienyl]sulfonyl-4-methylbenzene
CID 10402911
1-[(E)-dec-1-enyl]sulfonyl-4-methylbenzene
CID 12578443
1-methyl-4-[(E)-3-(4-methylphenyl)sulfonyl-2-nonyltridec-2-en-4-ynyl]sulfonylbenzene
CID 177424340
1-[(E)-1-iodohex-1-enyl]sulfonyl-4-methylbenzene
CID 24764277
[(E)-2-azidonon-3-enyl] 2-(4-methylphenyl)sulfonylacetate
CID 56599493
N-(4-methylphenyl)sulfonyloctanamide
CID 13094109
1-[(2E)-2-[(Z)-2-chloroethenyl]-6-methylhepta-2,5-dienyl]sulfonyl-4-methylbenzene
CID 176831774
N,N-bis[(4-methylphenyl)sulfonylmethyl]hexan-1-amine
CID 3747253
4-chlorobutyl(trihexyl)azanium;4-methylbenzenesulfonate
CID 139954858
3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol
CID 54270848

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-(2-chloroethyl)undec-2-enyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(Z)-2-(2-chloroethyl)undec-2-enyl]sulfonyl-4-methylbenzene (CID 176831801) is 1-[(Z)-2-(2-chloroethyl)undec-2-enyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(Z)-2-(2-chloroethyl)undec-2-enyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(Z)-2-(2-chloroethyl)undec-2-enyl]sulfonyl-4-methylbenzene is CCCCCCCC/C=C(/CCCl)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(Z)-2-(2-chloroethyl)undec-2-enyl]sulfonyl-4-methylbenzene?
The InChIKey is KXPHBXSLABBCJH-GRSHGNNSSA-N. The full InChI is InChI=1S/C20H31ClO2S/c1-3-4-5-6-7-8-9-10-19(15-16-21)17-24(22,23)20-13-11-18(2)12-14-20/h10-14H,3-9,15-17H2,1-2H3/b19-10-.
What are the key properties of 1-[(Z)-2-(2-chloroethyl)undec-2-enyl]sulfonyl-4-methylbenzene?
1-[(Z)-2-(2-chloroethyl)undec-2-enyl]sulfonyl-4-methylbenzene has a molecular weight of 370.99 g/mol, XLogP of 6.07, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-(2-chloroethyl)undec-2-enyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 176831801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).