1-[5,5-bis(benzenesulfonyl)pentylsulfanyl]-3-methoxybenzene

C24H26O5S3 — CID 14066493

IUPAC1-[5,5-bis(benzenesulfonyl)pentylsulfanyl]-3-methoxybenzene
SMILESCOc1cccc(SCCCCC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C24H26O5S3/c1-29-20-11-10-12-21(19-20)30-18-9-8-17-24(31(25,26)22-13-4-2-5-14-22)32(27,28)23-15-6-3-7-16-23/h2-7,10-16,19,24H,8-9,17-18H2,1H3
InChIKeyNRWCWMUMQXOICF-UHFFFAOYSA-N
MW490.67 g/mol
LogP5.23
Rot. Bonds11

About 1-[5,5-bis(benzenesulfonyl)pentylsulfanyl]-3-methoxybenzene

1-[5,5-bis(benzenesulfonyl)pentylsulfanyl]-3-methoxybenzene (PubChem CID 14066493) has the molecular formula C24H26O5S3 and a molecular weight of 490.67 g/mol. Its IUPAC name is 1-[5,5-bis(benzenesulfonyl)pentylsulfanyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[5,5-bis(benzenesulfonyl)pentylsulfanyl]-3-methoxybenzene
PubChem CID14066493
Molecular FormulaC24H26O5S3
Molecular Weight490.67 g/mol
Exact Mass490.09
IUPAC Name1-[5,5-bis(benzenesulfonyl)pentylsulfanyl]-3-methoxybenzene
SMILESCOc1cccc(SCCCCC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C24H26O5S3/c1-29-20-11-10-12-21(19-20)30-18-9-8-17-24(31(25,26)22-13-4-2-5-14-22)32(27,28)23-15-6-3-7-16-23/h2-7,10-16,19,24H,8-9,17-18H2,1H3
InChIKeyNRWCWMUMQXOICF-UHFFFAOYSA-N
XLogP5.23
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenyl)sulfanylpropyl methanesulfonate
CID 102166048
1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-3-chlorobenzene
CID 14066482
1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene
CID 14066485
3-(3-methoxyphenyl)sulfanyl-N-propan-2-ylpropan-1-amine
CID 61385968
2-(3-methoxyphenyl)sulfanylethanol
CID 2759720
6-(3-methoxyphenyl)sulfanylhexan-3-one
CID 104623576
5-(3-methoxyphenyl)sulfanylpentanehydrazide
CID 63580608
N-ethyl-3-(3-methoxyphenyl)sulfanylpropan-1-amine
CID 61385948
N-[2-(3-methoxyphenyl)sulfanylethyl]heptan-2-amine
CID 62582425
1-amino-4-(3-methoxyphenyl)sulfanylbutan-2-ol
CID 64813407
4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid
CID 159319710
3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid
CID 43538137

Frequently Asked Questions

What is the IUPAC name of 1-[5,5-bis(benzenesulfonyl)pentylsulfanyl]-3-methoxybenzene?
The IUPAC name of 1-[5,5-bis(benzenesulfonyl)pentylsulfanyl]-3-methoxybenzene (CID 14066493) is 1-[5,5-bis(benzenesulfonyl)pentylsulfanyl]-3-methoxybenzene.
What is the SMILES notation for 1-[5,5-bis(benzenesulfonyl)pentylsulfanyl]-3-methoxybenzene?
The canonical SMILES for 1-[5,5-bis(benzenesulfonyl)pentylsulfanyl]-3-methoxybenzene is COc1cccc(SCCCCC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 1-[5,5-bis(benzenesulfonyl)pentylsulfanyl]-3-methoxybenzene?
The InChIKey is NRWCWMUMQXOICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5S3/c1-29-20-11-10-12-21(19-20)30-18-9-8-17-24(31(25,26)22-13-4-2-5-14-22)32(27,28)23-15-6-3-7-16-23/h2-7,10-16,19,24H,8-9,17-18H2,1H3.
What are the key properties of 1-[5,5-bis(benzenesulfonyl)pentylsulfanyl]-3-methoxybenzene?
1-[5,5-bis(benzenesulfonyl)pentylsulfanyl]-3-methoxybenzene has a molecular weight of 490.67 g/mol, XLogP of 5.23, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,5-bis(benzenesulfonyl)pentylsulfanyl]-3-methoxybenzene is sourced from PubChem (CID 14066493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).