1-nonyl-4-(2,3,3-tribromoprop-2-enylsulfonyl)benzene

C18H25Br3O2S — CID 518033

IUPAC1-nonyl-4-(2,3,3-tribromoprop-2-enylsulfonyl)benzene
SMILESCCCCCCCCCc1ccc(S(=O)(=O)CC(Br)=C(Br)Br)cc1
InChIInChI=1S/C18H25Br3O2S/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)24(22,23)14-17(19)18(20)21/h10-13H,2-9,14H2,1H3
InChIKeyRTZOATNWOWLQMY-UHFFFAOYSA-N
MW545.18 g/mol
LogP7.11
Rot. Bonds11

About 1-nonyl-4-(2,3,3-tribromoprop-2-enylsulfonyl)benzene

1-nonyl-4-(2,3,3-tribromoprop-2-enylsulfonyl)benzene (PubChem CID 518033) has the molecular formula C18H25Br3O2S and a molecular weight of 545.18 g/mol. Its IUPAC name is 1-nonyl-4-(2,3,3-tribromoprop-2-enylsulfonyl)benzene.

Molecular Properties

Compound Name1-nonyl-4-(2,3,3-tribromoprop-2-enylsulfonyl)benzene
PubChem CID518033
Molecular FormulaC18H25Br3O2S
Molecular Weight545.18 g/mol
Exact Mass541.91
IUPAC Name1-nonyl-4-(2,3,3-tribromoprop-2-enylsulfonyl)benzene
SMILESCCCCCCCCCc1ccc(S(=O)(=O)CC(Br)=C(Br)Br)cc1
InChIInChI=1S/C18H25Br3O2S/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)24(22,23)14-17(19)18(20)21/h10-13H,2-9,14H2,1H3
InChIKeyRTZOATNWOWLQMY-UHFFFAOYSA-N
XLogP7.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.18
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-dodecyl-4-tetradecylsulfonylbenzene
CID 173458099
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
potassium 4-tetratriacontylbenzenesulfonate
CID 101306457
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
azanium 4-tridecylbenzenesulfonate
CID 22833410
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653

Frequently Asked Questions

What is the IUPAC name of 1-nonyl-4-(2,3,3-tribromoprop-2-enylsulfonyl)benzene?
The IUPAC name of 1-nonyl-4-(2,3,3-tribromoprop-2-enylsulfonyl)benzene (CID 518033) is 1-nonyl-4-(2,3,3-tribromoprop-2-enylsulfonyl)benzene.
What is the SMILES notation for 1-nonyl-4-(2,3,3-tribromoprop-2-enylsulfonyl)benzene?
The canonical SMILES for 1-nonyl-4-(2,3,3-tribromoprop-2-enylsulfonyl)benzene is CCCCCCCCCc1ccc(S(=O)(=O)CC(Br)=C(Br)Br)cc1.
What is the InChIKey of 1-nonyl-4-(2,3,3-tribromoprop-2-enylsulfonyl)benzene?
The InChIKey is RTZOATNWOWLQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Br3O2S/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)24(22,23)14-17(19)18(20)21/h10-13H,2-9,14H2,1H3.
What are the key properties of 1-nonyl-4-(2,3,3-tribromoprop-2-enylsulfonyl)benzene?
1-nonyl-4-(2,3,3-tribromoprop-2-enylsulfonyl)benzene has a molecular weight of 545.18 g/mol, XLogP of 7.11, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonyl-4-(2,3,3-tribromoprop-2-enylsulfonyl)benzene is sourced from PubChem (CID 518033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).