(E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid

C18H18O5S — CID 129452524

IUPAC(E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
SMILESCc1ccc(S(=O)(=O)Oc2c(C)cc(/C=C/C(=O)O)cc2C)cc1
InChIInChI=1S/C18H18O5S/c1-12-4-7-16(8-5-12)24(21,22)23-18-13(2)10-15(11-14(18)3)6-9-17(19)20/h4-11H,1-3H3,(H,19,20)/b9-6+
InChIKeyYVZKQYSMFHICGF-RMKNXTFCSA-N
MW346.40 g/mol
LogP3.48
Rot. Bonds5

About (E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid

(E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid (PubChem CID 129452524) has the molecular formula C18H18O5S and a molecular weight of 346.40 g/mol. Its IUPAC name is (E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
PubChem CID129452524
Molecular FormulaC18H18O5S
Molecular Weight346.40 g/mol
Exact Mass346.09
IUPAC Name(E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
SMILESCc1ccc(S(=O)(=O)Oc2c(C)cc(/C=C/C(=O)O)cc2C)cc1
InChIInChI=1S/C18H18O5S/c1-12-4-7-16(8-5-12)24(21,22)23-18-13(2)10-15(11-14(18)3)6-9-17(19)20/h4-11H,1-3H3,(H,19,20)/b9-6+
InChIKeyYVZKQYSMFHICGF-RMKNXTFCSA-N
XLogP3.48
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid
CID 23547442
(E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
CID 170872333
(E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
CID 22134792
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
(E)-3-[6-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]prop-2-enoic acid
CID 22986806
4-methoxycarbonyl-6-methyl-2-(4-methylphenyl)sulfonyloxybenzene-1,3-dicarboxylic acid
CID 174480719
3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid
CID 70198123
(E)-3-[4-(2-bromobenzoyl)oxy-3,5-dimethylphenyl]prop-2-enoic acid
CID 129451508
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
(2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate
CID 59050783
(E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid
CID 54939528
4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45314286

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid (CID 129452524) is (E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid is Cc1ccc(S(=O)(=O)Oc2c(C)cc(/C=C/C(=O)O)cc2C)cc1.
What is the InChIKey of (E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid?
The InChIKey is YVZKQYSMFHICGF-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H18O5S/c1-12-4-7-16(8-5-12)24(21,22)23-18-13(2)10-15(11-14(18)3)6-9-17(19)20/h4-11H,1-3H3,(H,19,20)/b9-6+.
What are the key properties of (E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid?
(E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid has a molecular weight of 346.40 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 129452524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).