benzenesulfonic acid;(3,3,5-trimethylcyclohexa-1,5-dien-1-yl) hexanoate

C21H30O5S — CID 174753403

IUPACbenzenesulfonic acid;(3,3,5-trimethylcyclohexa-1,5-dien-1-yl) hexanoate
SMILESCCCCCC(=O)OC1=CC(C)(C)CC(C)=C1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C15H24O2.C6H6O3S/c1-5-6-7-8-14(16)17-13-9-12(2)10-15(3,4)11-13;7-10(8,9)6-4-2-1-3-5-6/h9,11H,5-8,10H2,1-4H3;1-5H,(H,7,8,9)
InChIKeyKZUVNXRIKAMVEW-UHFFFAOYSA-N
MW394.53 g/mol
LogP5.30
Rot. Bonds6

About benzenesulfonic acid;(3,3,5-trimethylcyclohexa-1,5-dien-1-yl) hexanoate

benzenesulfonic acid;(3,3,5-trimethylcyclohexa-1,5-dien-1-yl) hexanoate (PubChem CID 174753403) has the molecular formula C21H30O5S and a molecular weight of 394.53 g/mol. Its IUPAC name is benzenesulfonic acid;(3,3,5-trimethylcyclohexa-1,5-dien-1-yl) hexanoate.

Molecular Properties

Compound Namebenzenesulfonic acid;(3,3,5-trimethylcyclohexa-1,5-dien-1-yl) hexanoate
PubChem CID174753403
Molecular FormulaC21H30O5S
Molecular Weight394.53 g/mol
Exact Mass394.18
IUPAC Namebenzenesulfonic acid;(3,3,5-trimethylcyclohexa-1,5-dien-1-yl) hexanoate
SMILESCCCCCC(=O)OC1=CC(C)(C)CC(C)=C1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C15H24O2.C6H6O3S/c1-5-6-7-8-14(16)17-13-9-12(2)10-15(3,4)11-13;7-10(8,9)6-4-2-1-3-5-6/h9,11H,5-8,10H2,1-4H3;1-5H,(H,7,8,9)
InChIKeyKZUVNXRIKAMVEW-UHFFFAOYSA-N
XLogP5.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzenesulfonic acid;sulfo hexanoate
CID 88733757
4-hexanoyloxybenzenesulfonic acid
CID 12010409
4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110
benzenesulfonic acid;nonane
CID 158294552
sodium;benzenesulfonic acid;nonanoate
CID 175280756
4-hexanoyloxy-2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 68544123
benzenesulfonic acid;pentyl benzenesulfonate
CID 175439111
benzenesulfonyl docosanoate
CID 140514307
phenyl triacontanoate
CID 54018873
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;(3,3,5-trimethylcyclohexa-1,5-dien-1-yl) hexanoate?
The IUPAC name of benzenesulfonic acid;(3,3,5-trimethylcyclohexa-1,5-dien-1-yl) hexanoate (CID 174753403) is benzenesulfonic acid;(3,3,5-trimethylcyclohexa-1,5-dien-1-yl) hexanoate.
What is the SMILES notation for benzenesulfonic acid;(3,3,5-trimethylcyclohexa-1,5-dien-1-yl) hexanoate?
The canonical SMILES for benzenesulfonic acid;(3,3,5-trimethylcyclohexa-1,5-dien-1-yl) hexanoate is CCCCCC(=O)OC1=CC(C)(C)CC(C)=C1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;(3,3,5-trimethylcyclohexa-1,5-dien-1-yl) hexanoate?
The InChIKey is KZUVNXRIKAMVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2.C6H6O3S/c1-5-6-7-8-14(16)17-13-9-12(2)10-15(3,4)11-13;7-10(8,9)6-4-2-1-3-5-6/h9,11H,5-8,10H2,1-4H3;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;(3,3,5-trimethylcyclohexa-1,5-dien-1-yl) hexanoate?
benzenesulfonic acid;(3,3,5-trimethylcyclohexa-1,5-dien-1-yl) hexanoate has a molecular weight of 394.53 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;(3,3,5-trimethylcyclohexa-1,5-dien-1-yl) hexanoate is sourced from PubChem (CID 174753403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).