1-ethylsulfonyl-2-pentoxybenzene;pentane

C18H32O3S — CID 174761718

IUPAC1-ethylsulfonyl-2-pentoxybenzene;pentane
SMILESCCCCC.CCCCCOc1ccccc1S(=O)(=O)CC
InChIInChI=1S/C13H20O3S.C5H12/c1-3-5-8-11-16-12-9-6-7-10-13(12)17(14,15)4-2;1-3-5-4-2/h6-7,9-10H,3-5,8,11H2,1-2H3;3-5H2,1-2H3
InChIKeyNYYAUKVZHLTZEJ-UHFFFAOYSA-N
MW328.52 g/mol
LogP5.25
Rot. Bonds9

About 1-ethylsulfonyl-2-pentoxybenzene;pentane

1-ethylsulfonyl-2-pentoxybenzene;pentane (PubChem CID 174761718) has the molecular formula C18H32O3S and a molecular weight of 328.52 g/mol. Its IUPAC name is 1-ethylsulfonyl-2-pentoxybenzene;pentane.

Molecular Properties

Compound Name1-ethylsulfonyl-2-pentoxybenzene;pentane
PubChem CID174761718
Molecular FormulaC18H32O3S
Molecular Weight328.52 g/mol
Exact Mass328.21
IUPAC Name1-ethylsulfonyl-2-pentoxybenzene;pentane
SMILESCCCCC.CCCCCOc1ccccc1S(=O)(=O)CC
InChIInChI=1S/C13H20O3S.C5H12/c1-3-5-8-11-16-12-9-6-7-10-13(12)17(14,15)4-2;1-3-5-4-2/h6-7,9-10H,3-5,8,11H2,1-2H3;3-5H2,1-2H3
InChIKeyNYYAUKVZHLTZEJ-UHFFFAOYSA-N
XLogP5.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.52
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pentoxybenzenesulfonyl chloride
CID 87516954
2-octadecoxybenzenesulfonic acid
CID 154123523
2-(2-butoxyphenyl)sulfonylacetic acid
CID 151568979
2-butoxybenzenesulfonyl chloride
CID 21253032
2-butoxybenzenesulfonic acid
CID 22564598
3-(2-ethylsulfonylphenoxy)-N-propan-2-ylpropan-1-amine
CID 55065454
4-(2-pentoxyphenyl)sulfonylphenol
CID 101144520
1-ethylsulfonyl-2-methoxybenzene
CID 12920561
2-(2-ethylsulfonylphenoxy)acetic acid
CID 114335185
sodium;N,N-dimethylmethanamine;hydride;2-pentoxybenzenesulfonic acid;toluene
CID 174402464
1-ethyl-2-heptoxybenzene
CID 22723794
4-dodecoxynaphthalene-1-sulfonamide
CID 54239481

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-2-pentoxybenzene;pentane?
The IUPAC name of 1-ethylsulfonyl-2-pentoxybenzene;pentane (CID 174761718) is 1-ethylsulfonyl-2-pentoxybenzene;pentane.
What is the SMILES notation for 1-ethylsulfonyl-2-pentoxybenzene;pentane?
The canonical SMILES for 1-ethylsulfonyl-2-pentoxybenzene;pentane is CCCCC.CCCCCOc1ccccc1S(=O)(=O)CC.
What is the InChIKey of 1-ethylsulfonyl-2-pentoxybenzene;pentane?
The InChIKey is NYYAUKVZHLTZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S.C5H12/c1-3-5-8-11-16-12-9-6-7-10-13(12)17(14,15)4-2;1-3-5-4-2/h6-7,9-10H,3-5,8,11H2,1-2H3;3-5H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-2-pentoxybenzene;pentane?
1-ethylsulfonyl-2-pentoxybenzene;pentane has a molecular weight of 328.52 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-2-pentoxybenzene;pentane is sourced from PubChem (CID 174761718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).