2-ethyl-5-methylsulfonyl-4-pentylsulfonylbenzoyl chloride

C15H21ClO5S2 — CID 18927185

IUPAC2-ethyl-5-methylsulfonyl-4-pentylsulfonylbenzoyl chloride
SMILESCCCCCS(=O)(=O)c1cc(CC)c(C(=O)Cl)cc1S(C)(=O)=O
InChIInChI=1S/C15H21ClO5S2/c1-4-6-7-8-23(20,21)14-9-11(5-2)12(15(16)17)10-13(14)22(3,18)19/h9-10H,4-8H2,1-3H3
InChIKeyBGRRCJYMZCXNRQ-UHFFFAOYSA-N
MW380.92 g/mol
LogP3.00
Rot. Bonds8

About 2-ethyl-5-methylsulfonyl-4-pentylsulfonylbenzoyl chloride

2-ethyl-5-methylsulfonyl-4-pentylsulfonylbenzoyl chloride (PubChem CID 18927185) has the molecular formula C15H21ClO5S2 and a molecular weight of 380.92 g/mol. Its IUPAC name is 2-ethyl-5-methylsulfonyl-4-pentylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name2-ethyl-5-methylsulfonyl-4-pentylsulfonylbenzoyl chloride
PubChem CID18927185
Molecular FormulaC15H21ClO5S2
Molecular Weight380.92 g/mol
Exact Mass380.05
IUPAC Name2-ethyl-5-methylsulfonyl-4-pentylsulfonylbenzoyl chloride
SMILESCCCCCS(=O)(=O)c1cc(CC)c(C(=O)Cl)cc1S(C)(=O)=O
InChIInChI=1S/C15H21ClO5S2/c1-4-6-7-8-23(20,21)14-9-11(5-2)12(15(16)17)10-13(14)22(3,18)19/h9-10H,4-8H2,1-3H3
InChIKeyBGRRCJYMZCXNRQ-UHFFFAOYSA-N
XLogP3.00
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propylsulfonylbenzamide
CID 18927147
2-ethyl-4-(3-methylbut-2-en-2-yl)-5-methylsulfonylbenzoyl chloride
CID 19688152
4-cycloheptylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
CID 18927108
4-cyclohexylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
CID 18927193
4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 174327508
2-ethyl-4-hex-2-enyl-5-methylsulfonylbenzoyl chloride
CID 54421606
4-ethyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 10801350
4-tert-butylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride
CID 18927085
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride
CID 162240036
4-hexylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 18927273
2-ethyl-5-methylsulfonyl-4-[(E)-pent-3-enyl]benzoyl chloride
CID 19688212
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
CID 158197490

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methylsulfonyl-4-pentylsulfonylbenzoyl chloride?
The IUPAC name of 2-ethyl-5-methylsulfonyl-4-pentylsulfonylbenzoyl chloride (CID 18927185) is 2-ethyl-5-methylsulfonyl-4-pentylsulfonylbenzoyl chloride.
What is the SMILES notation for 2-ethyl-5-methylsulfonyl-4-pentylsulfonylbenzoyl chloride?
The canonical SMILES for 2-ethyl-5-methylsulfonyl-4-pentylsulfonylbenzoyl chloride is CCCCCS(=O)(=O)c1cc(CC)c(C(=O)Cl)cc1S(C)(=O)=O.
What is the InChIKey of 2-ethyl-5-methylsulfonyl-4-pentylsulfonylbenzoyl chloride?
The InChIKey is BGRRCJYMZCXNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO5S2/c1-4-6-7-8-23(20,21)14-9-11(5-2)12(15(16)17)10-13(14)22(3,18)19/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-ethyl-5-methylsulfonyl-4-pentylsulfonylbenzoyl chloride?
2-ethyl-5-methylsulfonyl-4-pentylsulfonylbenzoyl chloride has a molecular weight of 380.92 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methylsulfonyl-4-pentylsulfonylbenzoyl chloride is sourced from PubChem (CID 18927185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).