4-[2-methyl-1-[2-methyl-1-(4-sulfophenyl)prop-2-enoxy]prop-2-enyl]benzenesulfonic acid

C20H22O7S2 — CID 18679035

IUPAC4-[2-methyl-1-[2-methyl-1-(4-sulfophenyl)prop-2-enoxy]prop-2-enyl]benzenesulfonic acid
SMILESC=C(C)C(OC(C(=C)C)c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H22O7S2/c1-13(2)19(15-5-9-17(10-6-15)28(21,22)23)27-20(14(3)4)16-7-11-18(12-8-16)29(24,25)26/h5-12,19-20H,1,3H2,2,4H3,(H,21,22,23)(H,24,25,26)
InChIKeySRTAHBZHGBVVLC-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.13
Rot. Bonds8

About 4-[2-methyl-1-[2-methyl-1-(4-sulfophenyl)prop-2-enoxy]prop-2-enyl]benzenesulfonic acid

4-[2-methyl-1-[2-methyl-1-(4-sulfophenyl)prop-2-enoxy]prop-2-enyl]benzenesulfonic acid (PubChem CID 18679035) has the molecular formula C20H22O7S2 and a molecular weight of 438.52 g/mol. Its IUPAC name is 4-[2-methyl-1-[2-methyl-1-(4-sulfophenyl)prop-2-enoxy]prop-2-enyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-methyl-1-[2-methyl-1-(4-sulfophenyl)prop-2-enoxy]prop-2-enyl]benzenesulfonic acid
PubChem CID18679035
Molecular FormulaC20H22O7S2
Molecular Weight438.52 g/mol
Exact Mass438.08
IUPAC Name4-[2-methyl-1-[2-methyl-1-(4-sulfophenyl)prop-2-enoxy]prop-2-enyl]benzenesulfonic acid
SMILESC=C(C)C(OC(C(=C)C)c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H22O7S2/c1-13(2)19(15-5-9-17(10-6-15)28(21,22)23)27-20(14(3)4)16-7-11-18(12-8-16)29(24,25)26/h5-12,19-20H,1,3H2,2,4H3,(H,21,22,23)(H,24,25,26)
InChIKeySRTAHBZHGBVVLC-UHFFFAOYSA-N
XLogP4.13
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzyl tosylate
CID 160558
2,2,2-Trifluoro-1-phenylethyl p-toluenesulfonate
CID 285387
Benzhydryl 4-methylbenzenesulfonate
CID 227987
1,2-Ethanediol, 1-phenyl-, 2-(4-methylbenzenesulfonate), (1R)-
CID 1726483
(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
Benzenesulfonic acid, 4,4'-oxybis[dodecyl-
CID 112346
4-(Methoxymethyl)benzene-1-sulfonyl chloride
CID 55280306
1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273
(2-Fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 15006307
1,2-Ethanediol, 1-phenyl-, 2-(4-methylbenzenesulfonate)
CID 4371982
2-Phenyl-1,3-dioxan-5-yl 4-methylbenzenesulfonate
CID 3089973
Benzhydryl 4-methylbenzenesulfinate
CID 289147

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-1-[2-methyl-1-(4-sulfophenyl)prop-2-enoxy]prop-2-enyl]benzenesulfonic acid?
The IUPAC name of 4-[2-methyl-1-[2-methyl-1-(4-sulfophenyl)prop-2-enoxy]prop-2-enyl]benzenesulfonic acid (CID 18679035) is 4-[2-methyl-1-[2-methyl-1-(4-sulfophenyl)prop-2-enoxy]prop-2-enyl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-methyl-1-[2-methyl-1-(4-sulfophenyl)prop-2-enoxy]prop-2-enyl]benzenesulfonic acid?
The canonical SMILES for 4-[2-methyl-1-[2-methyl-1-(4-sulfophenyl)prop-2-enoxy]prop-2-enyl]benzenesulfonic acid is C=C(C)C(OC(C(=C)C)c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[2-methyl-1-[2-methyl-1-(4-sulfophenyl)prop-2-enoxy]prop-2-enyl]benzenesulfonic acid?
The InChIKey is SRTAHBZHGBVVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O7S2/c1-13(2)19(15-5-9-17(10-6-15)28(21,22)23)27-20(14(3)4)16-7-11-18(12-8-16)29(24,25)26/h5-12,19-20H,1,3H2,2,4H3,(H,21,22,23)(H,24,25,26).
What are the key properties of 4-[2-methyl-1-[2-methyl-1-(4-sulfophenyl)prop-2-enoxy]prop-2-enyl]benzenesulfonic acid?
4-[2-methyl-1-[2-methyl-1-(4-sulfophenyl)prop-2-enoxy]prop-2-enyl]benzenesulfonic acid has a molecular weight of 438.52 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-1-[2-methyl-1-(4-sulfophenyl)prop-2-enoxy]prop-2-enyl]benzenesulfonic acid is sourced from PubChem (CID 18679035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).