2-[2-[4-[6-methoxy-2-(4-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid

C35H36O4S — CID 175089582

IUPAC2-[2-[4-[6-methoxy-2-(4-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid
SMILESCOc1ccc2c(c1)CCC(c1ccc(C(C)C)cc1)=C2c1ccc(CCc2cc(C)ccc2S(=O)(=O)O)cc1
InChIInChI=1S/C35H36O4S/c1-23(2)26-12-14-27(15-13-26)32-18-16-29-22-31(39-4)17-19-33(29)35(32)28-9-6-25(7-10-28)8-11-30-21-24(3)5-20-34(30)40(36,37)38/h5-7,9-10,12-15,17,19-23H,8,11,16,18H2,1-4H3,(H,36,37,38)
InChIKeyCQTNTUIEPBQBER-UHFFFAOYSA-N
MW552.74 g/mol
LogP8.06
Rot. Bonds8

About 2-[2-[4-[6-methoxy-2-(4-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid

2-[2-[4-[6-methoxy-2-(4-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid (PubChem CID 175089582) has the molecular formula C35H36O4S and a molecular weight of 552.74 g/mol. Its IUPAC name is 2-[2-[4-[6-methoxy-2-(4-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[2-[4-[6-methoxy-2-(4-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid
PubChem CID175089582
Molecular FormulaC35H36O4S
Molecular Weight552.74 g/mol
Exact Mass552.23
IUPAC Name2-[2-[4-[6-methoxy-2-(4-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid
SMILESCOc1ccc2c(c1)CCC(c1ccc(C(C)C)cc1)=C2c1ccc(CCc2cc(C)ccc2S(=O)(=O)O)cc1
InChIInChI=1S/C35H36O4S/c1-23(2)26-12-14-27(15-13-26)32-18-16-29-22-31(39-4)17-19-33(29)35(32)28-9-6-25(7-10-28)8-11-30-21-24(3)5-20-34(30)40(36,37)38/h5-7,9-10,12-15,17,19-23H,8,11,16,18H2,1-4H3,(H,36,37,38)
InChIKeyCQTNTUIEPBQBER-UHFFFAOYSA-N
XLogP8.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.74
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[6-methoxy-2-(4-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[2-[4-[6-methoxy-2-(4-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid (CID 175089582) is 2-[2-[4-[6-methoxy-2-(4-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[2-[4-[6-methoxy-2-(4-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[2-[4-[6-methoxy-2-(4-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid is COc1ccc2c(c1)CCC(c1ccc(C(C)C)cc1)=C2c1ccc(CCc2cc(C)ccc2S(=O)(=O)O)cc1.
What is the InChIKey of 2-[2-[4-[6-methoxy-2-(4-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid?
The InChIKey is CQTNTUIEPBQBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O4S/c1-23(2)26-12-14-27(15-13-26)32-18-16-29-22-31(39-4)17-19-33(29)35(32)28-9-6-25(7-10-28)8-11-30-21-24(3)5-20-34(30)40(36,37)38/h5-7,9-10,12-15,17,19-23H,8,11,16,18H2,1-4H3,(H,36,37,38).
What are the key properties of 2-[2-[4-[6-methoxy-2-(4-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid?
2-[2-[4-[6-methoxy-2-(4-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid has a molecular weight of 552.74 g/mol, XLogP of 8.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[6-methoxy-2-(4-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 175089582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).