ethyl 7-(4-chlorophenyl)-2-naphthalen-1-ylsulfonylheptanoate

C25H27ClO4S — CID 23047898

IUPACethyl 7-(4-chlorophenyl)-2-naphthalen-1-ylsulfonylheptanoate
SMILESCCOC(=O)C(CCCCCc1ccc(Cl)cc1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C25H27ClO4S/c1-2-30-25(27)24(13-5-3-4-9-19-15-17-21(26)18-16-19)31(28,29)23-14-8-11-20-10-6-7-12-22(20)23/h6-8,10-12,14-18,24H,2-5,9,13H2,1H3
InChIKeyPWGSYSVZQLZWHK-UHFFFAOYSA-N
MW459.01 g/mol
LogP6.00
Rot. Bonds10

About ethyl 7-(4-chlorophenyl)-2-naphthalen-1-ylsulfonylheptanoate

ethyl 7-(4-chlorophenyl)-2-naphthalen-1-ylsulfonylheptanoate (PubChem CID 23047898) has the molecular formula C25H27ClO4S and a molecular weight of 459.01 g/mol. Its IUPAC name is ethyl 7-(4-chlorophenyl)-2-naphthalen-1-ylsulfonylheptanoate.

Molecular Properties

Compound Nameethyl 7-(4-chlorophenyl)-2-naphthalen-1-ylsulfonylheptanoate
PubChem CID23047898
Molecular FormulaC25H27ClO4S
Molecular Weight459.01 g/mol
Exact Mass458.13
IUPAC Nameethyl 7-(4-chlorophenyl)-2-naphthalen-1-ylsulfonylheptanoate
SMILESCCOC(=O)C(CCCCCc1ccc(Cl)cc1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C25H27ClO4S/c1-2-30-25(27)24(13-5-3-4-9-19-15-17-21(26)18-16-19)31(28,29)23-14-8-11-20-10-6-7-12-22(20)23/h6-8,10-12,14-18,24H,2-5,9,13H2,1H3
InChIKeyPWGSYSVZQLZWHK-UHFFFAOYSA-N
XLogP6.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.01
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-(4-chlorophenyl)-2-thiophen-2-ylsulfonylheptanoate
CID 14182536
ethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate
CID 23047741
diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate
CID 54537439
4-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid
CID 157153777
ethyl 2-[(4-chlorophenyl)methylsulfonyl]pentanoate
CID 114790065
ethyl 2-(benzenesulfonyl)-4-phenylbutanoate
CID 102448987
(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
methyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate
CID 3876135
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate
CID 101370684
N-[3-(4-chlorophenyl)propyl]-2-naphthalen-1-yloxybutanamide
CID 43909206
ethyl (2S)-3-(4-chlorophenyl)-2-(naphthalene-1-carbonylamino)propanoate
CID 22093441

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-chlorophenyl)-2-naphthalen-1-ylsulfonylheptanoate?
The IUPAC name of ethyl 7-(4-chlorophenyl)-2-naphthalen-1-ylsulfonylheptanoate (CID 23047898) is ethyl 7-(4-chlorophenyl)-2-naphthalen-1-ylsulfonylheptanoate.
What is the SMILES notation for ethyl 7-(4-chlorophenyl)-2-naphthalen-1-ylsulfonylheptanoate?
The canonical SMILES for ethyl 7-(4-chlorophenyl)-2-naphthalen-1-ylsulfonylheptanoate is CCOC(=O)C(CCCCCc1ccc(Cl)cc1)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of ethyl 7-(4-chlorophenyl)-2-naphthalen-1-ylsulfonylheptanoate?
The InChIKey is PWGSYSVZQLZWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClO4S/c1-2-30-25(27)24(13-5-3-4-9-19-15-17-21(26)18-16-19)31(28,29)23-14-8-11-20-10-6-7-12-22(20)23/h6-8,10-12,14-18,24H,2-5,9,13H2,1H3.
What are the key properties of ethyl 7-(4-chlorophenyl)-2-naphthalen-1-ylsulfonylheptanoate?
ethyl 7-(4-chlorophenyl)-2-naphthalen-1-ylsulfonylheptanoate has a molecular weight of 459.01 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-chlorophenyl)-2-naphthalen-1-ylsulfonylheptanoate is sourced from PubChem (CID 23047898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).