2-dodecylbenzenesulfonyl bromide

C18H29BrO2S — CID 175762421

IUPAC2-dodecylbenzenesulfonyl bromide
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)Br
InChIInChI=1S/C18H29BrO2S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15-16H,2-11,14H2,1H3
InChIKeyZXQHMTPWMPFYMY-UHFFFAOYSA-N
MW389.40 g/mol
LogP6.23
Rot. Bonds12

About 2-dodecylbenzenesulfonyl bromide

2-dodecylbenzenesulfonyl bromide (PubChem CID 175762421) has the molecular formula C18H29BrO2S and a molecular weight of 389.40 g/mol. Its IUPAC name is 2-dodecylbenzenesulfonyl bromide.

Molecular Properties

Compound Name2-dodecylbenzenesulfonyl bromide
PubChem CID175762421
Molecular FormulaC18H29BrO2S
Molecular Weight389.40 g/mol
Exact Mass388.11
IUPAC Name2-dodecylbenzenesulfonyl bromide
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)Br
InChIInChI=1S/C18H29BrO2S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15-16H,2-11,14H2,1H3
InChIKeyZXQHMTPWMPFYMY-UHFFFAOYSA-N
XLogP6.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.40
LogP ≤ 56.23
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

bis(2-hexylbenzenesulfonate);iron(2+)
CID 88621063
2-docosylbenzenesulfonic acid
CID 14818387
2-nonylbenzenesulfonamide
CID 70447042
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
sodium 2-tridecylbenzenesulfonate
CID 23699607
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
antimony(3+);tris(2-dodecylbenzenesulfonate)
CID 23463604
magnesium bis(2-tetracontylbenzenesulfonate)
CID 101306554
sodium 2-decylbenzenesulfonic acid
CID 23072893
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
potassium 2-heptacosylbenzenesulfonate
CID 101306322

Frequently Asked Questions

What is the IUPAC name of 2-dodecylbenzenesulfonyl bromide?
The IUPAC name of 2-dodecylbenzenesulfonyl bromide (CID 175762421) is 2-dodecylbenzenesulfonyl bromide.
What is the SMILES notation for 2-dodecylbenzenesulfonyl bromide?
The canonical SMILES for 2-dodecylbenzenesulfonyl bromide is CCCCCCCCCCCCc1ccccc1S(=O)(=O)Br.
What is the InChIKey of 2-dodecylbenzenesulfonyl bromide?
The InChIKey is ZXQHMTPWMPFYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrO2S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15-16H,2-11,14H2,1H3.
What are the key properties of 2-dodecylbenzenesulfonyl bromide?
2-dodecylbenzenesulfonyl bromide has a molecular weight of 389.40 g/mol, XLogP of 6.23, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylbenzenesulfonyl bromide is sourced from PubChem (CID 175762421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).