(4Z,7E)-8-(benzenesulfonyl)-4-methylnona-4,7-dien-3-ol

C16H22O3S — CID 134981803

IUPAC(4Z,7E)-8-(benzenesulfonyl)-4-methylnona-4,7-dien-3-ol
SMILESCCC(O)/C(C)=C\C/C=C(\C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O3S/c1-4-16(17)13(2)9-8-10-14(3)20(18,19)15-11-6-5-7-12-15/h5-7,9-12,16-17H,4,8H2,1-3H3/b13-9-,14-10+
InChIKeyMXTHNOJCDZEHAN-ZKLMZBBOSA-N
MW294.42 g/mol
LogP3.47
Rot. Bonds6

About (4Z,7E)-8-(benzenesulfonyl)-4-methylnona-4,7-dien-3-ol

(4Z,7E)-8-(benzenesulfonyl)-4-methylnona-4,7-dien-3-ol (PubChem CID 134981803) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is (4Z,7E)-8-(benzenesulfonyl)-4-methylnona-4,7-dien-3-ol.

Molecular Properties

Compound Name(4Z,7E)-8-(benzenesulfonyl)-4-methylnona-4,7-dien-3-ol
PubChem CID134981803
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name(4Z,7E)-8-(benzenesulfonyl)-4-methylnona-4,7-dien-3-ol
SMILESCCC(O)/C(C)=C\C/C=C(\C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O3S/c1-4-16(17)13(2)9-8-10-14(3)20(18,19)15-11-6-5-7-12-15/h5-7,9-12,16-17H,4,8H2,1-3H3/b13-9-,14-10+
InChIKeyMXTHNOJCDZEHAN-ZKLMZBBOSA-N
XLogP3.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol
CID 5389617
2-Propanol, 1-(phenylsulfonyl)-, (S)-
CID 11127286
1-(Benzenesulfonyl)hept-2-yn-4-ol
CID 44326882
1-(Benzenesulfonyl)propan-2-ol
CID 547258
(1S,4S)-3-(benzenesulfonyl)-4-methylcyclohept-2-en-1-ol
CID 10038565
(2E)-2-Methyl-4-(phenylthio)-2-buten-1-ol
CID 11159875
1-(Phenylsulfinyl)propan-2-ol
CID 12619450
1,1-Difluoro-3-methyl-1-(phenylsulfonyl)butan-2-ol
CID 14291993
4-Fluoro-4,4-bis(phenylsulfonyl)-2-butanol
CID 16083399
(3Z,5E)-6-(benzenesulfonyl)-2-methyl-3-phenylsulfanylhexa-3,5-dien-2-ol
CID 6010473
(Z)-2-methyl-4-phenylsulfanylbut-2-en-1-ol
CID 10130341
(E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol
CID 14296286

Frequently Asked Questions

What is the IUPAC name of (4Z,7E)-8-(benzenesulfonyl)-4-methylnona-4,7-dien-3-ol?
The IUPAC name of (4Z,7E)-8-(benzenesulfonyl)-4-methylnona-4,7-dien-3-ol (CID 134981803) is (4Z,7E)-8-(benzenesulfonyl)-4-methylnona-4,7-dien-3-ol.
What is the SMILES notation for (4Z,7E)-8-(benzenesulfonyl)-4-methylnona-4,7-dien-3-ol?
The canonical SMILES for (4Z,7E)-8-(benzenesulfonyl)-4-methylnona-4,7-dien-3-ol is CCC(O)/C(C)=C\C/C=C(\C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (4Z,7E)-8-(benzenesulfonyl)-4-methylnona-4,7-dien-3-ol?
The InChIKey is MXTHNOJCDZEHAN-ZKLMZBBOSA-N. The full InChI is InChI=1S/C16H22O3S/c1-4-16(17)13(2)9-8-10-14(3)20(18,19)15-11-6-5-7-12-15/h5-7,9-12,16-17H,4,8H2,1-3H3/b13-9-,14-10+.
What are the key properties of (4Z,7E)-8-(benzenesulfonyl)-4-methylnona-4,7-dien-3-ol?
(4Z,7E)-8-(benzenesulfonyl)-4-methylnona-4,7-dien-3-ol has a molecular weight of 294.42 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7E)-8-(benzenesulfonyl)-4-methylnona-4,7-dien-3-ol is sourced from PubChem (CID 134981803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).