[4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate

C25H22O3S — CID 88693060

IUPAC[4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate
SMILESCC(C)(c1ccccc1)c1ccc(OS(=O)(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C25H22O3S/c1-25(2,20-11-4-3-5-12-20)21-15-17-22(18-16-21)28-29(26,27)24-14-8-10-19-9-6-7-13-23(19)24/h3-18H,1-2H3
InChIKeyQQGAUOVDUBOPBQ-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.93
Rot. Bonds5

About [4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate

[4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate (PubChem CID 88693060) has the molecular formula C25H22O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is [4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate.

Molecular Properties

Compound Name[4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate
PubChem CID88693060
Molecular FormulaC25H22O3S
Molecular Weight402.52 g/mol
Exact Mass402.13
IUPAC Name[4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate
SMILESCC(C)(c1ccccc1)c1ccc(OS(=O)(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C25H22O3S/c1-25(2,20-11-4-3-5-12-20)21-15-17-22(18-16-21)28-29(26,27)24-14-8-10-19-9-6-7-13-23(19)24/h3-18H,1-2H3
InChIKeyQQGAUOVDUBOPBQ-UHFFFAOYSA-N
XLogP5.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid
CID 142649275
tert-butyl naphthalene-1-sulfonate
CID 22062611
[3-[N-methyl-4-(N-methylanilino)anilino]phenyl] naphthalene-1-sulfonate
CID 19763288
2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid
CID 51049475
5-[4-[2-[4-[1,1-bis[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]ethyl]phenyl]propan-2-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
CID 101094433
sodium;tert-butyl naphthalene-1-sulfonate;hydride
CID 173385942
formaldehyde;methyl naphthalene-1-sulfonate
CID 87369958
phenyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 598567
phenyl 1-hydroxynaphthalene-2-sulfonate
CID 56636181
phenyl 1-propan-2-ylnaphthalene-2-sulfonate
CID 10853585
2-diazonio-5-[4-[3-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]pentan-3-yl]phenoxy]sulfonylnaphthalen-1-olate
CID 59266994
[4-[[4-methyl-3-[(4-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 155661494

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate?
The IUPAC name of [4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate (CID 88693060) is [4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate.
What is the SMILES notation for [4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate?
The canonical SMILES for [4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate is CC(C)(c1ccccc1)c1ccc(OS(=O)(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of [4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate?
The InChIKey is QQGAUOVDUBOPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O3S/c1-25(2,20-11-4-3-5-12-20)21-15-17-22(18-16-21)28-29(26,27)24-14-8-10-19-9-6-7-13-23(19)24/h3-18H,1-2H3.
What are the key properties of [4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate?
[4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate has a molecular weight of 402.52 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate is sourced from PubChem (CID 88693060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).