4-[[4-methoxy-8-(3-phenylmethoxypropoxy)naphthalen-1-yl]methyl]benzenesulfonyl chloride

C28H27ClO5S — CID 10720513

IUPAC4-[[4-methoxy-8-(3-phenylmethoxypropoxy)naphthalen-1-yl]methyl]benzenesulfonyl chloride
SMILESCOc1ccc(Cc2ccc(S(=O)(=O)Cl)cc2)c2c(OCCCOCc3ccccc3)cccc12
InChIInChI=1S/C28H27ClO5S/c1-32-26-16-13-23(19-21-11-14-24(15-12-21)35(29,30)31)28-25(26)9-5-10-27(28)34-18-6-17-33-20-22-7-3-2-4-8-22/h2-5,7-16H,6,17-20H2,1H3
InChIKeyVCKROXWGSHAHHW-UHFFFAOYSA-N
MW511.04 g/mol
LogP6.35
Rot. Bonds11

About 4-[[4-methoxy-8-(3-phenylmethoxypropoxy)naphthalen-1-yl]methyl]benzenesulfonyl chloride

4-[[4-methoxy-8-(3-phenylmethoxypropoxy)naphthalen-1-yl]methyl]benzenesulfonyl chloride (PubChem CID 10720513) has the molecular formula C28H27ClO5S and a molecular weight of 511.04 g/mol. Its IUPAC name is 4-[[4-methoxy-8-(3-phenylmethoxypropoxy)naphthalen-1-yl]methyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[[4-methoxy-8-(3-phenylmethoxypropoxy)naphthalen-1-yl]methyl]benzenesulfonyl chloride
PubChem CID10720513
Molecular FormulaC28H27ClO5S
Molecular Weight511.04 g/mol
Exact Mass510.13
IUPAC Name4-[[4-methoxy-8-(3-phenylmethoxypropoxy)naphthalen-1-yl]methyl]benzenesulfonyl chloride
SMILESCOc1ccc(Cc2ccc(S(=O)(=O)Cl)cc2)c2c(OCCCOCc3ccccc3)cccc12
InChIInChI=1S/C28H27ClO5S/c1-32-26-16-13-23(19-21-11-14-24(15-12-21)35(29,30)31)28-25(26)9-5-10-27(28)34-18-6-17-33-20-22-7-3-2-4-8-22/h2-5,7-16H,6,17-20H2,1H3
InChIKeyVCKROXWGSHAHHW-UHFFFAOYSA-N
XLogP6.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.04
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(phenylmethoxymethyl)benzenesulfonyl chloride
CID 11066402
methyl 2-[[4-[(4,8-dimethoxynaphthalen-1-yl)methyl]phenyl]sulfonylamino]acetate
CID 10550528
1,3-dimethoxy-2-[(E)-4-phenylmethoxybut-2-enoxy]benzene
CID 100938911
4-methoxy-8-(2-methoxyethoxy)naphthalene-1-carbaldehyde
CID 166107369
3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid
CID 68682900
8-(2-aminoethoxy)-4-methoxynaphthalene-1-carbaldehyde
CID 166107364
2,5,8-trimethoxy-1-phenylmethoxynaphthalene
CID 132576199
1-benzyl-3-[3-benzyl-2-(2-phenylmethoxyethyl)phenoxy]-2-(2-phenylmethoxyethyl)benzene
CID 140993797
1-benzyl-2-bromo-3,4-dimethoxybenzene
CID 10733510
1,5-dibenzyl-2,4-dimethoxybenzene
CID 134865682
4-phenylmethoxy-3-propan-2-ylbenzenesulfonyl chloride
CID 43247067
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methoxy-8-(3-phenylmethoxypropoxy)naphthalen-1-yl]methyl]benzenesulfonyl chloride?
The IUPAC name of 4-[[4-methoxy-8-(3-phenylmethoxypropoxy)naphthalen-1-yl]methyl]benzenesulfonyl chloride (CID 10720513) is 4-[[4-methoxy-8-(3-phenylmethoxypropoxy)naphthalen-1-yl]methyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[[4-methoxy-8-(3-phenylmethoxypropoxy)naphthalen-1-yl]methyl]benzenesulfonyl chloride?
The canonical SMILES for 4-[[4-methoxy-8-(3-phenylmethoxypropoxy)naphthalen-1-yl]methyl]benzenesulfonyl chloride is COc1ccc(Cc2ccc(S(=O)(=O)Cl)cc2)c2c(OCCCOCc3ccccc3)cccc12.
What is the InChIKey of 4-[[4-methoxy-8-(3-phenylmethoxypropoxy)naphthalen-1-yl]methyl]benzenesulfonyl chloride?
The InChIKey is VCKROXWGSHAHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClO5S/c1-32-26-16-13-23(19-21-11-14-24(15-12-21)35(29,30)31)28-25(26)9-5-10-27(28)34-18-6-17-33-20-22-7-3-2-4-8-22/h2-5,7-16H,6,17-20H2,1H3.
What are the key properties of 4-[[4-methoxy-8-(3-phenylmethoxypropoxy)naphthalen-1-yl]methyl]benzenesulfonyl chloride?
4-[[4-methoxy-8-(3-phenylmethoxypropoxy)naphthalen-1-yl]methyl]benzenesulfonyl chloride has a molecular weight of 511.04 g/mol, XLogP of 6.35, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methoxy-8-(3-phenylmethoxypropoxy)naphthalen-1-yl]methyl]benzenesulfonyl chloride is sourced from PubChem (CID 10720513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).