O-[7-(benzenesulfonyl)pentadecan-8-yl] methylsulfanylmethanethioate

C23H38O3S3 — CID 134886520

IUPACO-[7-(benzenesulfonyl)pentadecan-8-yl] methylsulfanylmethanethioate
SMILESCCCCCCCC(OC(=S)SC)C(CCCCCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H38O3S3/c1-4-6-8-10-14-18-21(26-23(27)28-3)22(19-15-9-7-5-2)29(24,25)20-16-12-11-13-17-20/h11-13,16-17,21-22H,4-10,14-15,18-19H2,1-3H3
InChIKeyQIIUBHCZAYFKTR-UHFFFAOYSA-N
MW458.76 g/mol
LogP7.19
Rot. Bonds15

About O-[7-(benzenesulfonyl)pentadecan-8-yl] methylsulfanylmethanethioate

O-[7-(benzenesulfonyl)pentadecan-8-yl] methylsulfanylmethanethioate (PubChem CID 134886520) has the molecular formula C23H38O3S3 and a molecular weight of 458.76 g/mol. Its IUPAC name is O-[7-(benzenesulfonyl)pentadecan-8-yl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[7-(benzenesulfonyl)pentadecan-8-yl] methylsulfanylmethanethioate
PubChem CID134886520
Molecular FormulaC23H38O3S3
Molecular Weight458.76 g/mol
Exact Mass458.20
IUPAC NameO-[7-(benzenesulfonyl)pentadecan-8-yl] methylsulfanylmethanethioate
SMILESCCCCCCCC(OC(=S)SC)C(CCCCCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H38O3S3/c1-4-6-8-10-14-18-21(26-23(27)28-3)22(19-15-9-7-5-2)29(24,25)20-16-12-11-13-17-20/h11-13,16-17,21-22H,4-10,14-15,18-19H2,1-3H3
InChIKeyQIIUBHCZAYFKTR-UHFFFAOYSA-N
XLogP7.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.76
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Benzenesulfonyl)-3-propyloxirane
CID 14532897
2-Octoxyethylsulfonylbenzene
CID 44377556
[(1-Methoxynonyl)sulfanyl]benzene
CID 9993101
1-Nonanol, 9-(phenylsulfonyl)-
CID 11492947
2-(Benzenesulfonyl)heptan-3-ol
CID 12776914
4-(Phenylthio)-butyl monomethane sulfonate
CID 13550708
(2-Dodecyl)-benzolsulfonat
CID 57125654
6-Dodecyl benzenesulfonate
CID 57206723
2-(Benzenesulfonyl)heptan-3-yl methanesulfonate
CID 88843487
Heptylnonyl benzenesulfonate
CID 129678101
Tridecan-2-yl benzenesulfonate
CID 135085909
(Phenylthio)acetic acid, 4-hexadecyl ester
CID 531734

Frequently Asked Questions

What is the IUPAC name of O-[7-(benzenesulfonyl)pentadecan-8-yl] methylsulfanylmethanethioate?
The IUPAC name of O-[7-(benzenesulfonyl)pentadecan-8-yl] methylsulfanylmethanethioate (CID 134886520) is O-[7-(benzenesulfonyl)pentadecan-8-yl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[7-(benzenesulfonyl)pentadecan-8-yl] methylsulfanylmethanethioate?
The canonical SMILES for O-[7-(benzenesulfonyl)pentadecan-8-yl] methylsulfanylmethanethioate is CCCCCCCC(OC(=S)SC)C(CCCCCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of O-[7-(benzenesulfonyl)pentadecan-8-yl] methylsulfanylmethanethioate?
The InChIKey is QIIUBHCZAYFKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3S3/c1-4-6-8-10-14-18-21(26-23(27)28-3)22(19-15-9-7-5-2)29(24,25)20-16-12-11-13-17-20/h11-13,16-17,21-22H,4-10,14-15,18-19H2,1-3H3.
What are the key properties of O-[7-(benzenesulfonyl)pentadecan-8-yl] methylsulfanylmethanethioate?
O-[7-(benzenesulfonyl)pentadecan-8-yl] methylsulfanylmethanethioate has a molecular weight of 458.76 g/mol, XLogP of 7.19, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[7-(benzenesulfonyl)pentadecan-8-yl] methylsulfanylmethanethioate is sourced from PubChem (CID 134886520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).