but-1-ene;2-(4-tert-butyl-2-sulfanylphenyl)-5-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]benzenesulfonic acid;formaldehyde

C39H48O10S4 — CID 144898566

IUPACbut-1-ene;2-(4-tert-butyl-2-sulfanylphenyl)-5-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]benzenesulfonic acid;formaldehyde
SMILESC=CCC.C=O.C=O.C=O.CC(C)(C)c1ccc(-c2ccc(-c3ccc(S(=O)(=O)c4ccc(S(=O)(=O)C(C)(C)C)cc4)cc3)cc2S(=O)(=O)O)c(S)c1
InChIInChI=1S/C32H34O7S4.C4H8.3CH2O/c1-31(2,3)23-10-18-27(29(40)20-23)28-17-9-22(19-30(28)43(37,38)39)21-7-11-24(12-8-21)41(33,34)25-13-15-26(16-14-25)42(35,36)32(4,5)6;1-3-4-2;3*1-2/h7-20,40H,1-6H3,(H,37,38,39);3H,1,4H2,2H3;3*1H2
InChIKeyGXFAIDBUXVAWMU-UHFFFAOYSA-N
MW805.07 g/mol
LogP8.29
Rot. Bonds7

About but-1-ene;2-(4-tert-butyl-2-sulfanylphenyl)-5-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]benzenesulfonic acid;formaldehyde

but-1-ene;2-(4-tert-butyl-2-sulfanylphenyl)-5-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]benzenesulfonic acid;formaldehyde (PubChem CID 144898566) has the molecular formula C39H48O10S4 and a molecular weight of 805.07 g/mol. Its IUPAC name is but-1-ene;2-(4-tert-butyl-2-sulfanylphenyl)-5-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]benzenesulfonic acid;formaldehyde.

Molecular Properties

Compound Namebut-1-ene;2-(4-tert-butyl-2-sulfanylphenyl)-5-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]benzenesulfonic acid;formaldehyde
PubChem CID144898566
Molecular FormulaC39H48O10S4
Molecular Weight805.07 g/mol
Exact Mass804.21
IUPAC Namebut-1-ene;2-(4-tert-butyl-2-sulfanylphenyl)-5-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]benzenesulfonic acid;formaldehyde
SMILESC=CCC.C=O.C=O.C=O.CC(C)(C)c1ccc(-c2ccc(-c3ccc(S(=O)(=O)c4ccc(S(=O)(=O)C(C)(C)C)cc4)cc3)cc2S(=O)(=O)O)c(S)c1
InChIInChI=1S/C32H34O7S4.C4H8.3CH2O/c1-31(2,3)23-10-18-27(29(40)20-23)28-17-9-22(19-30(28)43(37,38)39)21-7-11-24(12-8-21)41(33,34)25-13-15-26(16-14-25)42(35,36)32(4,5)6;1-3-4-2;3*1-2/h7-20,40H,1-6H3,(H,37,38,39);3H,1,4H2,2H3;3*1H2
InChIKeyGXFAIDBUXVAWMU-UHFFFAOYSA-N
XLogP8.29
TPSA173.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.07
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-5-[4-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]sulfonyl-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 123908922
2-tert-butyl-5-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]-3-sulfophenyl]benzenesulfonic acid
CID 89065484
1-tert-butylsulfonyl-4-propylbenzene
CID 20680785
2-ethylbenzene-1,4-disulfonic acid
CID 57045221
1-ethenylsulfonyl-4-(2-methylbutan-2-yl)benzene
CID 23466878
CID 172759722
CID 172759722
CID 172733861
CID 172733861
2-hydroxy-4-(4-sulfophenyl)benzenesulfonic acid
CID 57074202
5-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-3-sulfophenyl]-2-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]benzoyl]phenoxy]benzenesulfonic acid
CID 89031191
5-tert-butylsulfonyl-2-propan-2-ylbenzenesulfonic acid
CID 167263436
CID 131866586
CID 131866586
3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonic acid
CID 57469016

Frequently Asked Questions

What is the IUPAC name of but-1-ene;2-(4-tert-butyl-2-sulfanylphenyl)-5-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]benzenesulfonic acid;formaldehyde?
The IUPAC name of but-1-ene;2-(4-tert-butyl-2-sulfanylphenyl)-5-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]benzenesulfonic acid;formaldehyde (CID 144898566) is but-1-ene;2-(4-tert-butyl-2-sulfanylphenyl)-5-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]benzenesulfonic acid;formaldehyde.
What is the SMILES notation for but-1-ene;2-(4-tert-butyl-2-sulfanylphenyl)-5-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]benzenesulfonic acid;formaldehyde?
The canonical SMILES for but-1-ene;2-(4-tert-butyl-2-sulfanylphenyl)-5-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]benzenesulfonic acid;formaldehyde is C=CCC.C=O.C=O.C=O.CC(C)(C)c1ccc(-c2ccc(-c3ccc(S(=O)(=O)c4ccc(S(=O)(=O)C(C)(C)C)cc4)cc3)cc2S(=O)(=O)O)c(S)c1.
What is the InChIKey of but-1-ene;2-(4-tert-butyl-2-sulfanylphenyl)-5-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]benzenesulfonic acid;formaldehyde?
The InChIKey is GXFAIDBUXVAWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O7S4.C4H8.3CH2O/c1-31(2,3)23-10-18-27(29(40)20-23)28-17-9-22(19-30(28)43(37,38)39)21-7-11-24(12-8-21)41(33,34)25-13-15-26(16-14-25)42(35,36)32(4,5)6;1-3-4-2;3*1-2/h7-20,40H,1-6H3,(H,37,38,39);3H,1,4H2,2H3;3*1H2.
What are the key properties of but-1-ene;2-(4-tert-butyl-2-sulfanylphenyl)-5-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]benzenesulfonic acid;formaldehyde?
but-1-ene;2-(4-tert-butyl-2-sulfanylphenyl)-5-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]benzenesulfonic acid;formaldehyde has a molecular weight of 805.07 g/mol, XLogP of 8.29, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;2-(4-tert-butyl-2-sulfanylphenyl)-5-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]benzenesulfonic acid;formaldehyde is sourced from PubChem (CID 144898566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).