2-[3-(4-bromophenyl)prop-2-enylsulfonylmethyl]-1,2,3,4-tetrahydrochrysene;2H-pyran

C33H31BrO3S — CID 174576423

IUPAC2-[3-(4-bromophenyl)prop-2-enylsulfonylmethyl]-1,2,3,4-tetrahydrochrysene;2H-pyran
SMILESC1=CCOC=C1.O=S(=O)(CC=Cc1ccc(Br)cc1)CC1CCc2c(ccc3c2ccc2ccccc23)C1
InChIInChI=1S/C28H25BrO2S.C5H6O/c29-24-12-7-20(8-13-24)4-3-17-32(30,31)19-21-9-14-26-23(18-21)11-16-27-25-6-2-1-5-22(25)10-15-28(26)27;1-2-4-6-5-3-1/h1-8,10-13,15-16,21H,9,14,17-19H2;1-4H,5H2
InChIKeyCBUUYYLDNJEOKE-UHFFFAOYSA-N
MW587.58 g/mol
LogP8.08
Rot. Bonds5

About 2-[3-(4-bromophenyl)prop-2-enylsulfonylmethyl]-1,2,3,4-tetrahydrochrysene;2H-pyran

2-[3-(4-bromophenyl)prop-2-enylsulfonylmethyl]-1,2,3,4-tetrahydrochrysene;2H-pyran (PubChem CID 174576423) has the molecular formula C33H31BrO3S and a molecular weight of 587.58 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)prop-2-enylsulfonylmethyl]-1,2,3,4-tetrahydrochrysene;2H-pyran.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)prop-2-enylsulfonylmethyl]-1,2,3,4-tetrahydrochrysene;2H-pyran
PubChem CID174576423
Molecular FormulaC33H31BrO3S
Molecular Weight587.58 g/mol
Exact Mass586.12
IUPAC Name2-[3-(4-bromophenyl)prop-2-enylsulfonylmethyl]-1,2,3,4-tetrahydrochrysene;2H-pyran
SMILESC1=CCOC=C1.O=S(=O)(CC=Cc1ccc(Br)cc1)CC1CCc2c(ccc3c2ccc2ccccc23)C1
InChIInChI=1S/C28H25BrO2S.C5H6O/c29-24-12-7-20(8-13-24)4-3-17-32(30,31)19-21-9-14-26-23(18-21)11-16-27-25-6-2-1-5-22(25)10-15-28(26)27;1-2-4-6-5-3-1/h1-8,10-13,15-16,21H,9,14,17-19H2;1-4H,5H2
InChIKeyCBUUYYLDNJEOKE-UHFFFAOYSA-N
XLogP8.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.58
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)prop-2-enylsulfonylmethyl]-1,2,3,4-tetrahydrochrysene;2H-pyran?
The IUPAC name of 2-[3-(4-bromophenyl)prop-2-enylsulfonylmethyl]-1,2,3,4-tetrahydrochrysene;2H-pyran (CID 174576423) is 2-[3-(4-bromophenyl)prop-2-enylsulfonylmethyl]-1,2,3,4-tetrahydrochrysene;2H-pyran.
What is the SMILES notation for 2-[3-(4-bromophenyl)prop-2-enylsulfonylmethyl]-1,2,3,4-tetrahydrochrysene;2H-pyran?
The canonical SMILES for 2-[3-(4-bromophenyl)prop-2-enylsulfonylmethyl]-1,2,3,4-tetrahydrochrysene;2H-pyran is C1=CCOC=C1.O=S(=O)(CC=Cc1ccc(Br)cc1)CC1CCc2c(ccc3c2ccc2ccccc23)C1.
What is the InChIKey of 2-[3-(4-bromophenyl)prop-2-enylsulfonylmethyl]-1,2,3,4-tetrahydrochrysene;2H-pyran?
The InChIKey is CBUUYYLDNJEOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrO2S.C5H6O/c29-24-12-7-20(8-13-24)4-3-17-32(30,31)19-21-9-14-26-23(18-21)11-16-27-25-6-2-1-5-22(25)10-15-28(26)27;1-2-4-6-5-3-1/h1-8,10-13,15-16,21H,9,14,17-19H2;1-4H,5H2.
What are the key properties of 2-[3-(4-bromophenyl)prop-2-enylsulfonylmethyl]-1,2,3,4-tetrahydrochrysene;2H-pyran?
2-[3-(4-bromophenyl)prop-2-enylsulfonylmethyl]-1,2,3,4-tetrahydrochrysene;2H-pyran has a molecular weight of 587.58 g/mol, XLogP of 8.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)prop-2-enylsulfonylmethyl]-1,2,3,4-tetrahydrochrysene;2H-pyran is sourced from PubChem (CID 174576423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).