2-[2-[4-(benzenesulfonylmethyl)-2,5-diheptylphenyl]ethynyl]thiophene

C33H42O2S2 — CID 101381147

IUPAC2-[2-[4-(benzenesulfonylmethyl)-2,5-diheptylphenyl]ethynyl]thiophene
SMILESCCCCCCCc1cc(CS(=O)(=O)c2ccccc2)c(CCCCCCC)cc1C#Cc1cccs1
InChIInChI=1S/C33H42O2S2/c1-3-5-7-9-12-17-28-26-31(27-37(34,35)33-20-14-11-15-21-33)29(18-13-10-8-6-4-2)25-30(28)22-23-32-19-16-24-36-32/h11,14-16,19-21,24-26H,3-10,12-13,17-18,27H2,1-2H3
InChIKeyULJKIJZEWDBPBQ-UHFFFAOYSA-N
MW534.83 g/mol
LogP9.15
Rot. Bonds15

About 2-[2-[4-(benzenesulfonylmethyl)-2,5-diheptylphenyl]ethynyl]thiophene

2-[2-[4-(benzenesulfonylmethyl)-2,5-diheptylphenyl]ethynyl]thiophene (PubChem CID 101381147) has the molecular formula C33H42O2S2 and a molecular weight of 534.83 g/mol. Its IUPAC name is 2-[2-[4-(benzenesulfonylmethyl)-2,5-diheptylphenyl]ethynyl]thiophene.

Molecular Properties

Compound Name2-[2-[4-(benzenesulfonylmethyl)-2,5-diheptylphenyl]ethynyl]thiophene
PubChem CID101381147
Molecular FormulaC33H42O2S2
Molecular Weight534.83 g/mol
Exact Mass534.26
IUPAC Name2-[2-[4-(benzenesulfonylmethyl)-2,5-diheptylphenyl]ethynyl]thiophene
SMILESCCCCCCCc1cc(CS(=O)(=O)c2ccccc2)c(CCCCCCC)cc1C#Cc1cccs1
InChIInChI=1S/C33H42O2S2/c1-3-5-7-9-12-17-28-26-31(27-37(34,35)33-20-14-11-15-21-33)29(18-13-10-8-6-4-2)25-30(28)22-23-32-19-16-24-36-32/h11,14-16,19-21,24-26H,3-10,12-13,17-18,27H2,1-2H3
InChIKeyULJKIJZEWDBPBQ-UHFFFAOYSA-N
XLogP9.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.83
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
2-undeca-1,3-diynylthiophene
CID 71378359
methyl-oxo-phenyl-(2-thiophen-2-ylethynylimino)-λ6-sulfane
CID 132542660
1-ethyl-2-henicosylbenzene
CID 141174443
1,2-dihexylbenzene;hydrate
CID 172833093

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(benzenesulfonylmethyl)-2,5-diheptylphenyl]ethynyl]thiophene?
The IUPAC name of 2-[2-[4-(benzenesulfonylmethyl)-2,5-diheptylphenyl]ethynyl]thiophene (CID 101381147) is 2-[2-[4-(benzenesulfonylmethyl)-2,5-diheptylphenyl]ethynyl]thiophene.
What is the SMILES notation for 2-[2-[4-(benzenesulfonylmethyl)-2,5-diheptylphenyl]ethynyl]thiophene?
The canonical SMILES for 2-[2-[4-(benzenesulfonylmethyl)-2,5-diheptylphenyl]ethynyl]thiophene is CCCCCCCc1cc(CS(=O)(=O)c2ccccc2)c(CCCCCCC)cc1C#Cc1cccs1.
What is the InChIKey of 2-[2-[4-(benzenesulfonylmethyl)-2,5-diheptylphenyl]ethynyl]thiophene?
The InChIKey is ULJKIJZEWDBPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O2S2/c1-3-5-7-9-12-17-28-26-31(27-37(34,35)33-20-14-11-15-21-33)29(18-13-10-8-6-4-2)25-30(28)22-23-32-19-16-24-36-32/h11,14-16,19-21,24-26H,3-10,12-13,17-18,27H2,1-2H3.
What are the key properties of 2-[2-[4-(benzenesulfonylmethyl)-2,5-diheptylphenyl]ethynyl]thiophene?
2-[2-[4-(benzenesulfonylmethyl)-2,5-diheptylphenyl]ethynyl]thiophene has a molecular weight of 534.83 g/mol, XLogP of 9.15, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(benzenesulfonylmethyl)-2,5-diheptylphenyl]ethynyl]thiophene is sourced from PubChem (CID 101381147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).