(E)-3-(benzenesulfonyl)dec-4-enoic acid

C16H22O4S — CID 69261483

IUPAC(E)-3-(benzenesulfonyl)dec-4-enoic acid
SMILESCCCCC/C=C/C(CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O4S/c1-2-3-4-5-7-12-15(13-16(17)18)21(19,20)14-10-8-6-9-11-14/h6-12,15H,2-5,13H2,1H3,(H,17,18)/b12-7+
InChIKeyNTCQVNLNTXDSJI-KPKJPENVSA-N
MW310.41 g/mol
LogP3.44
Rot. Bonds9

About (E)-3-(benzenesulfonyl)dec-4-enoic acid

(E)-3-(benzenesulfonyl)dec-4-enoic acid (PubChem CID 69261483) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is (E)-3-(benzenesulfonyl)dec-4-enoic acid.

Molecular Properties

Compound Name(E)-3-(benzenesulfonyl)dec-4-enoic acid
PubChem CID69261483
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name(E)-3-(benzenesulfonyl)dec-4-enoic acid
SMILESCCCCC/C=C/C(CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O4S/c1-2-3-4-5-7-12-15(13-16(17)18)21(19,20)14-10-8-6-9-11-14/h6-12,15H,2-5,13H2,1H3,(H,17,18)/b12-7+
InChIKeyNTCQVNLNTXDSJI-KPKJPENVSA-N
XLogP3.44
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z,3R)-3-methyldec-4-enoic acid
CID 162918439
(Z)-3-methyldec-4-enoic acid
CID 131751127
3-methyldec-4-enoic acid
CID 579940
CID 162317914
CID 162317914
(E,4R)-4-phenyldodec-5-en-2-one
CID 11357371
benzenesulfonyl icos-2-enoate
CID 142647317
2-tetracos-1-enylbutanedioic acid
CID 123737122
(E)-1-phenyloct-2-en-1-ol
CID 10822082
2-tetradec-1-enylbutanedioic acid
CID 3018655
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
N-[(Z)-non-1-enyl]benzenesulfonamide
CID 57205320
(E)-1-(benzenesulfonyl)undec-4-en-3-one
CID 102247032

Frequently Asked Questions

What is the IUPAC name of (E)-3-(benzenesulfonyl)dec-4-enoic acid?
The IUPAC name of (E)-3-(benzenesulfonyl)dec-4-enoic acid (CID 69261483) is (E)-3-(benzenesulfonyl)dec-4-enoic acid.
What is the SMILES notation for (E)-3-(benzenesulfonyl)dec-4-enoic acid?
The canonical SMILES for (E)-3-(benzenesulfonyl)dec-4-enoic acid is CCCCC/C=C/C(CC(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-3-(benzenesulfonyl)dec-4-enoic acid?
The InChIKey is NTCQVNLNTXDSJI-KPKJPENVSA-N. The full InChI is InChI=1S/C16H22O4S/c1-2-3-4-5-7-12-15(13-16(17)18)21(19,20)14-10-8-6-9-11-14/h6-12,15H,2-5,13H2,1H3,(H,17,18)/b12-7+.
What are the key properties of (E)-3-(benzenesulfonyl)dec-4-enoic acid?
(E)-3-(benzenesulfonyl)dec-4-enoic acid has a molecular weight of 310.41 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(benzenesulfonyl)dec-4-enoic acid is sourced from PubChem (CID 69261483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).