2-bis(4-methylphenyl)sulfoniophenolate

C20H18OS — CID 140860535

IUPAC2-bis(4-methylphenyl)sulfoniophenolate
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccccc2[O-])cc1
InChIInChI=1S/C20H18OS/c1-15-7-11-17(12-8-15)22(18-13-9-16(2)10-14-18)20-6-4-3-5-19(20)21/h3-14H,1-2H3
InChIKeyZSCNXBCVBRSYGN-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.47
Rot. Bonds3

About 2-bis(4-methylphenyl)sulfoniophenolate

2-bis(4-methylphenyl)sulfoniophenolate (PubChem CID 140860535) has the molecular formula C20H18OS and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-bis(4-methylphenyl)sulfoniophenolate.

Molecular Properties

Compound Name2-bis(4-methylphenyl)sulfoniophenolate
PubChem CID140860535
Molecular FormulaC20H18OS
Molecular Weight306.43 g/mol
Exact Mass306.11
IUPAC Name2-bis(4-methylphenyl)sulfoniophenolate
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccccc2[O-])cc1
InChIInChI=1S/C20H18OS/c1-15-7-11-17(12-8-15)22(18-13-9-16(2)10-14-18)20-6-4-3-5-19(20)21/h3-14H,1-2H3
InChIKeyZSCNXBCVBRSYGN-UHFFFAOYSA-N
XLogP4.47
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)-diphenylsulfanium bromide
CID 23133059
[4-(4-methylphenyl)phenyl]-diphenylsulfanium
CID 172737703
bis(4-methylphenyl)-phenylsulfanium tetrafluoroborate
CID 23133245
[2-(methanesulfonamido)phenyl]-(4-methylphenyl)-phenylsulfanium
CID 147996509
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium
CID 23393598
anthracen-1-yl-(4-methoxyphenyl)-(4-methylphenyl)sulfanium
CID 158237615
bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172792663
(4-fluorophenyl)-(2-methylphenyl)-phenylsulfanium
CID 59733796
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
bis(2-methylsulfanylphenyl)-phenylsulfanium
CID 87494603
trisodium;2-methylphenolate;4-methylphenolate
CID 159956775

Frequently Asked Questions

What is the IUPAC name of 2-bis(4-methylphenyl)sulfoniophenolate?
The IUPAC name of 2-bis(4-methylphenyl)sulfoniophenolate (CID 140860535) is 2-bis(4-methylphenyl)sulfoniophenolate.
What is the SMILES notation for 2-bis(4-methylphenyl)sulfoniophenolate?
The canonical SMILES for 2-bis(4-methylphenyl)sulfoniophenolate is Cc1ccc([S+](c2ccc(C)cc2)c2ccccc2[O-])cc1.
What is the InChIKey of 2-bis(4-methylphenyl)sulfoniophenolate?
The InChIKey is ZSCNXBCVBRSYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18OS/c1-15-7-11-17(12-8-15)22(18-13-9-16(2)10-14-18)20-6-4-3-5-19(20)21/h3-14H,1-2H3.
What are the key properties of 2-bis(4-methylphenyl)sulfoniophenolate?
2-bis(4-methylphenyl)sulfoniophenolate has a molecular weight of 306.43 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis(4-methylphenyl)sulfoniophenolate is sourced from PubChem (CID 140860535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).