4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium

C37H46O6S2 — CID 162314273

IUPAC4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium
SMILESCCCCOc1ccc([S+](c2ccc(OCCCC)cc2)c2ccc(OCCCC)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C30H39O3S.C7H8O3S/c1-4-7-22-31-25-10-16-28(17-11-25)34(29-18-12-26(13-19-29)32-23-8-5-2)30-20-14-27(15-21-30)33-24-9-6-3;1-6-2-4-7(5-3-6)11(8,9)10/h10-21H,4-9,22-24H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyNSBKGQKNKJZRSU-UHFFFAOYSA-M
MW650.90 g/mol
LogP9.22
Rot. Bonds16

About 4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium

4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium (PubChem CID 162314273) has the molecular formula C37H46O6S2 and a molecular weight of 650.90 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium
PubChem CID162314273
Molecular FormulaC37H46O6S2
Molecular Weight650.90 g/mol
Exact Mass650.27
IUPAC Name4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium
SMILESCCCCOc1ccc([S+](c2ccc(OCCCC)cc2)c2ccc(OCCCC)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C30H39O3S.C7H8O3S/c1-4-7-22-31-25-10-16-28(17-11-25)34(29-18-12-26(13-19-29)32-23-8-5-2)30-20-14-27(15-21-30)33-24-9-6-3;1-6-2-4-7(5-3-6)11(8,9)10/h10-21H,4-9,22-24H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyNSBKGQKNKJZRSU-UHFFFAOYSA-M
XLogP9.22
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.90
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonate;tris(4-butoxyphenyl)phosphanium
CID 172719975
sodium 4-undecoxybenzenesulfonate
CID 139816425
4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium
CID 172776115
4-[(E)-2-(4-butoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate
CID 139085512
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
[4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;carbanylium;4-[2-[4-[3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate
CID 158459807
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
dimethyl(octyl)sulfanium;4-methylbenzenesulfonate
CID 162222255
disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate
CID 160574785
2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
CID 110188153
bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate
CID 175756760

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium?
The IUPAC name of 4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium (CID 162314273) is 4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium.
What is the SMILES notation for 4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium?
The canonical SMILES for 4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium is CCCCOc1ccc([S+](c2ccc(OCCCC)cc2)c2ccc(OCCCC)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium?
The InChIKey is NSBKGQKNKJZRSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H39O3S.C7H8O3S/c1-4-7-22-31-25-10-16-28(17-11-25)34(29-18-12-26(13-19-29)32-23-8-5-2)30-20-14-27(15-21-30)33-24-9-6-3;1-6-2-4-7(5-3-6)11(8,9)10/h10-21H,4-9,22-24H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium?
4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium has a molecular weight of 650.90 g/mol, XLogP of 9.22, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium is sourced from PubChem (CID 162314273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).