bis(1-pentylsulfonylethyl) carbonate

C15H30O7S2 — CID 87577524

IUPACbis(1-pentylsulfonylethyl) carbonate
SMILESCCCCCS(=O)(=O)C(C)OC(=O)OC(C)S(=O)(=O)CCCCC
InChIInChI=1S/C15H30O7S2/c1-5-7-9-11-23(17,18)13(3)21-15(16)22-14(4)24(19,20)12-10-8-6-2/h13-14H,5-12H2,1-4H3
InChIKeyJUSPUSJWHVGUAF-UHFFFAOYSA-N
MW386.53 g/mol
LogP3.04
Rot. Bonds12

About bis(1-pentylsulfonylethyl) carbonate

bis(1-pentylsulfonylethyl) carbonate (PubChem CID 87577524) has the molecular formula C15H30O7S2 and a molecular weight of 386.53 g/mol. Its IUPAC name is bis(1-pentylsulfonylethyl) carbonate.

Molecular Properties

Compound Namebis(1-pentylsulfonylethyl) carbonate
PubChem CID87577524
Molecular FormulaC15H30O7S2
Molecular Weight386.53 g/mol
Exact Mass386.14
IUPAC Namebis(1-pentylsulfonylethyl) carbonate
SMILESCCCCCS(=O)(=O)C(C)OC(=O)OC(C)S(=O)(=O)CCCCC
InChIInChI=1S/C15H30O7S2/c1-5-7-9-11-23(17,18)13(3)21-15(16)22-14(4)24(19,20)12-10-8-6-2/h13-14H,5-12H2,1-4H3
InChIKeyJUSPUSJWHVGUAF-UHFFFAOYSA-N
XLogP3.04
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-octylsulfonylpropanoate
CID 57360053
2-octadecylsulfonylpropanoic acid
CID 22623737
1-propan-2-ylsulfonylhexane
CID 59079246
methyl 2-methyl-3-pentylsulfonylbutanoate
CID 107746575
1-butan-2-ylsulfonylpentane
CID 159645630
2,3-bis(octylsulfonyl)butanedioic acid
CID 140975945
3-methyl-2-nonylsulfonylbutanoic acid
CID 82182851
ethyl 2-chloro-2-hexylsulfonylacetate
CID 134891109
1-butylsulfonylethanol
CID 57246479
3-pentylsulfonylbutan-2-amine
CID 107758703
1-pentan-3-ylsulfonyldodecane
CID 90977253
3-undecylsulfonyldecan-2-ol
CID 173314818

Frequently Asked Questions

What is the IUPAC name of bis(1-pentylsulfonylethyl) carbonate?
The IUPAC name of bis(1-pentylsulfonylethyl) carbonate (CID 87577524) is bis(1-pentylsulfonylethyl) carbonate.
What is the SMILES notation for bis(1-pentylsulfonylethyl) carbonate?
The canonical SMILES for bis(1-pentylsulfonylethyl) carbonate is CCCCCS(=O)(=O)C(C)OC(=O)OC(C)S(=O)(=O)CCCCC.
What is the InChIKey of bis(1-pentylsulfonylethyl) carbonate?
The InChIKey is JUSPUSJWHVGUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O7S2/c1-5-7-9-11-23(17,18)13(3)21-15(16)22-14(4)24(19,20)12-10-8-6-2/h13-14H,5-12H2,1-4H3.
What are the key properties of bis(1-pentylsulfonylethyl) carbonate?
bis(1-pentylsulfonylethyl) carbonate has a molecular weight of 386.53 g/mol, XLogP of 3.04, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-pentylsulfonylethyl) carbonate is sourced from PubChem (CID 87577524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).