(4-bromophenyl)sulfonyl (Z)-octadec-9-enoate

C24H37BrO4S — CID 175741712

IUPAC(4-bromophenyl)sulfonyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H37BrO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-30(27,28)23-20-18-22(25)19-21-23/h9-10,18-21H,2-8,11-17H2,1H3/b10-9-
InChIKeyMCANIOPCZJPXDX-KTKRTIGZSA-N
MW501.53 g/mol
LogP7.72
Rot. Bonds17

About (4-bromophenyl)sulfonyl (Z)-octadec-9-enoate

(4-bromophenyl)sulfonyl (Z)-octadec-9-enoate (PubChem CID 175741712) has the molecular formula C24H37BrO4S and a molecular weight of 501.53 g/mol. Its IUPAC name is (4-bromophenyl)sulfonyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(4-bromophenyl)sulfonyl (Z)-octadec-9-enoate
PubChem CID175741712
Molecular FormulaC24H37BrO4S
Molecular Weight501.53 g/mol
Exact Mass500.16
IUPAC Name(4-bromophenyl)sulfonyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H37BrO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-30(27,28)23-20-18-22(25)19-21-23/h9-10,18-21H,2-8,11-17H2,1H3/b10-9-
InChIKeyMCANIOPCZJPXDX-KTKRTIGZSA-N
XLogP7.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl)sulfonyl octadecanoate
CID 175741708
benzenesulfonyl docosanoate
CID 140514307
sodium hexadec-9-enoyl sulfate
CID 173151539
(4-methylphenyl)sulfonyl pentanoate;hydrate
CID 89388838
4-tridec-4-enoyloxybenzenesulfonic acid
CID 56624036
4-triacont-4-enoyloxybenzenesulfonic acid
CID 56612759
4-pentacos-4-enoyloxybenzenesulfonic acid
CID 56613888
butoxysulfonyl (Z)-octadec-9-enoate
CID 87356961
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)sulfonyl (Z)-octadec-9-enoate?
The IUPAC name of (4-bromophenyl)sulfonyl (Z)-octadec-9-enoate (CID 175741712) is (4-bromophenyl)sulfonyl (Z)-octadec-9-enoate.
What is the SMILES notation for (4-bromophenyl)sulfonyl (Z)-octadec-9-enoate?
The canonical SMILES for (4-bromophenyl)sulfonyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)sulfonyl (Z)-octadec-9-enoate?
The InChIKey is MCANIOPCZJPXDX-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H37BrO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-30(27,28)23-20-18-22(25)19-21-23/h9-10,18-21H,2-8,11-17H2,1H3/b10-9-.
What are the key properties of (4-bromophenyl)sulfonyl (Z)-octadec-9-enoate?
(4-bromophenyl)sulfonyl (Z)-octadec-9-enoate has a molecular weight of 501.53 g/mol, XLogP of 7.72, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)sulfonyl (Z)-octadec-9-enoate is sourced from PubChem (CID 175741712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).