4-chlorobutan-1-ol;4-(4-formylphenoxy)butyl methanesulfonate;4-hydroxybenzaldehyde;4-(4-hydroxybutoxy)benzaldehyde

C34H45ClO11S — CID 163758326

IUPAC4-chlorobutan-1-ol;4-(4-formylphenoxy)butyl methanesulfonate;4-hydroxybenzaldehyde;4-(4-hydroxybutoxy)benzaldehyde
SMILESCS(=O)(=O)OCCCCOc1ccc(C=O)cc1.O=Cc1ccc(O)cc1.O=Cc1ccc(OCCCCO)cc1.OCCCCCl
InChIInChI=1S/C12H16O5S.C11H14O3.C7H6O2.C4H9ClO/c1-18(14,15)17-9-3-2-8-16-12-6-4-11(10-13)5-7-12;12-7-1-2-8-14-11-5-3-10(9-13)4-6-11;8-5-6-1-3-7(9)4-2-6;5-3-1-2-4-6/h4-7,10H,2-3,8-9H2,1H3;3-6,9,12H,1-2,7-8H2;1-5,9H;6H,1-4H2
InChIKeyLVZXGSMVNKGXED-UHFFFAOYSA-N
MW697.24 g/mol
LogP5.49
Rot. Bonds18

About 4-chlorobutan-1-ol;4-(4-formylphenoxy)butyl methanesulfonate;4-hydroxybenzaldehyde;4-(4-hydroxybutoxy)benzaldehyde

4-chlorobutan-1-ol;4-(4-formylphenoxy)butyl methanesulfonate;4-hydroxybenzaldehyde;4-(4-hydroxybutoxy)benzaldehyde (PubChem CID 163758326) has the molecular formula C34H45ClO11S and a molecular weight of 697.24 g/mol. Its IUPAC name is 4-chlorobutan-1-ol;4-(4-formylphenoxy)butyl methanesulfonate;4-hydroxybenzaldehyde;4-(4-hydroxybutoxy)benzaldehyde.

Molecular Properties

Compound Name4-chlorobutan-1-ol;4-(4-formylphenoxy)butyl methanesulfonate;4-hydroxybenzaldehyde;4-(4-hydroxybutoxy)benzaldehyde
PubChem CID163758326
Molecular FormulaC34H45ClO11S
Molecular Weight697.24 g/mol
Exact Mass696.24
IUPAC Name4-chlorobutan-1-ol;4-(4-formylphenoxy)butyl methanesulfonate;4-hydroxybenzaldehyde;4-(4-hydroxybutoxy)benzaldehyde
SMILESCS(=O)(=O)OCCCCOc1ccc(C=O)cc1.O=Cc1ccc(O)cc1.O=Cc1ccc(OCCCCO)cc1.OCCCCCl
InChIInChI=1S/C12H16O5S.C11H14O3.C7H6O2.C4H9ClO/c1-18(14,15)17-9-3-2-8-16-12-6-4-11(10-13)5-7-12;12-7-1-2-8-14-11-5-3-10(9-13)4-6-11;8-5-6-1-3-7(9)4-2-6;5-3-1-2-4-6/h4-7,10H,2-3,8-9H2,1H3;3-6,9,12H,1-2,7-8H2;1-5,9H;6H,1-4H2
InChIKeyLVZXGSMVNKGXED-UHFFFAOYSA-N
XLogP5.49
TPSA173.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.24
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-(16-hydroxyhexadecoxy)benzaldehyde
CID 22987553
4-(6-hydroxyhexoxy)benzaldehyde
CID 15051082
10-bromodecan-1-ol;4-hydroxybenzaldehyde;4-(10-hydroxydecoxy)benzaldehyde;tris(phosphanyl)phosphane
CID 157178006
4-[4-(8-hydroxyoctoxy)phenyl]benzaldehyde
CID 18979506
4-(4-bromobutoxy)benzaldehyde;4-hydroxybenzaldehyde
CID 162220767
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
ethanol;4-octadecoxybenzaldehyde
CID 158692714
5-hydroxypentyl methanesulfonate
CID 19894604
6-(4-methylsulfonylphenoxy)hexan-1-ol
CID 107705402
chloroethane;4-hydroxybenzaldehyde
CID 174574301
2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate
CID 11121773

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutan-1-ol;4-(4-formylphenoxy)butyl methanesulfonate;4-hydroxybenzaldehyde;4-(4-hydroxybutoxy)benzaldehyde?
The IUPAC name of 4-chlorobutan-1-ol;4-(4-formylphenoxy)butyl methanesulfonate;4-hydroxybenzaldehyde;4-(4-hydroxybutoxy)benzaldehyde (CID 163758326) is 4-chlorobutan-1-ol;4-(4-formylphenoxy)butyl methanesulfonate;4-hydroxybenzaldehyde;4-(4-hydroxybutoxy)benzaldehyde.
What is the SMILES notation for 4-chlorobutan-1-ol;4-(4-formylphenoxy)butyl methanesulfonate;4-hydroxybenzaldehyde;4-(4-hydroxybutoxy)benzaldehyde?
The canonical SMILES for 4-chlorobutan-1-ol;4-(4-formylphenoxy)butyl methanesulfonate;4-hydroxybenzaldehyde;4-(4-hydroxybutoxy)benzaldehyde is CS(=O)(=O)OCCCCOc1ccc(C=O)cc1.O=Cc1ccc(O)cc1.O=Cc1ccc(OCCCCO)cc1.OCCCCCl.
What is the InChIKey of 4-chlorobutan-1-ol;4-(4-formylphenoxy)butyl methanesulfonate;4-hydroxybenzaldehyde;4-(4-hydroxybutoxy)benzaldehyde?
The InChIKey is LVZXGSMVNKGXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S.C11H14O3.C7H6O2.C4H9ClO/c1-18(14,15)17-9-3-2-8-16-12-6-4-11(10-13)5-7-12;12-7-1-2-8-14-11-5-3-10(9-13)4-6-11;8-5-6-1-3-7(9)4-2-6;5-3-1-2-4-6/h4-7,10H,2-3,8-9H2,1H3;3-6,9,12H,1-2,7-8H2;1-5,9H;6H,1-4H2.
What are the key properties of 4-chlorobutan-1-ol;4-(4-formylphenoxy)butyl methanesulfonate;4-hydroxybenzaldehyde;4-(4-hydroxybutoxy)benzaldehyde?
4-chlorobutan-1-ol;4-(4-formylphenoxy)butyl methanesulfonate;4-hydroxybenzaldehyde;4-(4-hydroxybutoxy)benzaldehyde has a molecular weight of 697.24 g/mol, XLogP of 5.49, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutan-1-ol;4-(4-formylphenoxy)butyl methanesulfonate;4-hydroxybenzaldehyde;4-(4-hydroxybutoxy)benzaldehyde is sourced from PubChem (CID 163758326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).