5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid

C21H28O3S3 — CID 102593994

IUPAC5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCC(CCSCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C21H28O3S3/c22-27(23,24)16-8-7-13-21(26-18-20-11-5-2-6-12-20)14-15-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,22,23,24)
InChIKeyYGDOTKMYUYCVPB-UHFFFAOYSA-N
MW424.65 g/mol
LogP5.67
Rot. Bonds13

About 5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid

5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid (PubChem CID 102593994) has the molecular formula C21H28O3S3 and a molecular weight of 424.65 g/mol. Its IUPAC name is 5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid.

Molecular Properties

Compound Name5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid
PubChem CID102593994
Molecular FormulaC21H28O3S3
Molecular Weight424.65 g/mol
Exact Mass424.12
IUPAC Name5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCC(CCSCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C21H28O3S3/c22-27(23,24)16-8-7-13-21(26-18-20-11-5-2-6-12-20)14-15-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,22,23,24)
InChIKeyYGDOTKMYUYCVPB-UHFFFAOYSA-N
XLogP5.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonic acid
CID 118615180
6,8-bis(benzylsulfanyl)octanamide
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(9R)-9,11-bis(benzylsulfanyl)undecan-2-one
CID 155032809
2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonyl iodide
CID 118615049
6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium
CID 130287996
(4R)-4,6-bis(benzylsulfanyl)hexanoic acid
CID 124583850
6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide
CID 70881580
6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid
CID 155578804
CID 155578841
CID 155578841
sodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate
CID 25063066
6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid
CID 91262333
6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide
CID 155032599

Frequently Asked Questions

What is the IUPAC name of 5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid?
The IUPAC name of 5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid (CID 102593994) is 5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid.
What is the SMILES notation for 5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid?
The canonical SMILES for 5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid is O=S(=O)(O)CCCCC(CCSCc1ccccc1)SCc1ccccc1.
What is the InChIKey of 5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid?
The InChIKey is YGDOTKMYUYCVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3S3/c22-27(23,24)16-8-7-13-21(26-18-20-11-5-2-6-12-20)14-15-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,22,23,24).
What are the key properties of 5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid?
5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid has a molecular weight of 424.65 g/mol, XLogP of 5.67, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid is sourced from PubChem (CID 102593994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).