(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid

C20H18O6S — CID 58903040

IUPAC(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid
SMILESCOc1ccc(S(=O)(=O)C2C=C(/C=C/C(=O)O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C20H18O6S/c1-25-14-4-7-16(8-5-14)27(23,24)19-11-13(3-10-20(21)22)18-12-15(26-2)6-9-17(18)19/h3-12,19H,1-2H3,(H,21,22)/b10-3+
InChIKeyIMXCCRSIFWOBRN-XCVCLJGOSA-N
MW386.43 g/mol
LogP3.26
Rot. Bonds6

About (E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid

(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid (PubChem CID 58903040) has the molecular formula C20H18O6S and a molecular weight of 386.43 g/mol. Its IUPAC name is (E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid
PubChem CID58903040
Molecular FormulaC20H18O6S
Molecular Weight386.43 g/mol
Exact Mass386.08
IUPAC Name(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid
SMILESCOc1ccc(S(=O)(=O)C2C=C(/C=C/C(=O)O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C20H18O6S/c1-25-14-4-7-16(8-5-14)27(23,24)19-11-13(3-10-20(21)22)18-12-15(26-2)6-9-17(18)19/h3-12,19H,1-2H3,(H,21,22)/b10-3+
InChIKeyIMXCCRSIFWOBRN-XCVCLJGOSA-N
XLogP3.26
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 69129935
CID 69129935
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
3-(6-methoxyquinolin-2-yl)prop-2-enoic acid
CID 68678260
(E)-3-[10-(4-methoxyphenyl)anthracen-9-yl]prop-2-enoic acid
CID 132506737
(E)-3-(6-methoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82497828
(E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2345488
(Z)-3-[2-methoxy-7-(4-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoic acid
CID 58843137
4-(2-carboxyethenyl)-3-(4-methoxyphenoxy)phenolate
CID 54725813
(E)-3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxyindol-3-yl]prop-2-enoic acid
CID 18450061
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177
3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid
CID 131887333

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid (CID 58903040) is (E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid is COc1ccc(S(=O)(=O)C2C=C(/C=C/C(=O)O)c3cc(OC)ccc32)cc1.
What is the InChIKey of (E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid?
The InChIKey is IMXCCRSIFWOBRN-XCVCLJGOSA-N. The full InChI is InChI=1S/C20H18O6S/c1-25-14-4-7-16(8-5-14)27(23,24)19-11-13(3-10-20(21)22)18-12-15(26-2)6-9-17(18)19/h3-12,19H,1-2H3,(H,21,22)/b10-3+.
What are the key properties of (E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid?
(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid has a molecular weight of 386.43 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid is sourced from PubChem (CID 58903040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).