ethyl 2-[benzenesulfonyl(phenyl)methyl]cyclopropane-1-carboxylate

C19H20O4S — CID 12544063

IUPACethyl 2-[benzenesulfonyl(phenyl)methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1C(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20O4S/c1-2-23-19(20)17-13-16(17)18(14-9-5-3-6-10-14)24(21,22)15-11-7-4-8-12-15/h3-12,16-18H,2,13H2,1H3
InChIKeyUPBCQCHYDYKCCC-UHFFFAOYSA-N
MW344.43 g/mol
LogP3.40
Rot. Bonds6

About ethyl 2-[benzenesulfonyl(phenyl)methyl]cyclopropane-1-carboxylate

ethyl 2-[benzenesulfonyl(phenyl)methyl]cyclopropane-1-carboxylate (PubChem CID 12544063) has the molecular formula C19H20O4S and a molecular weight of 344.43 g/mol. Its IUPAC name is ethyl 2-[benzenesulfonyl(phenyl)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[benzenesulfonyl(phenyl)methyl]cyclopropane-1-carboxylate
PubChem CID12544063
Molecular FormulaC19H20O4S
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Nameethyl 2-[benzenesulfonyl(phenyl)methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1C(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20O4S/c1-2-23-19(20)17-13-16(17)18(14-9-5-3-6-10-14)24(21,22)15-11-7-4-8-12-15/h3-12,16-18H,2,13H2,1H3
InChIKeyUPBCQCHYDYKCCC-UHFFFAOYSA-N
XLogP3.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
6-(4-Benzylphenyl)sulfonylhexanoic acid
CID 15667472
trans-Dihydrorofecoxib
CID 44323766
4-(4-methylsulfonylphenyl)-3-phenyl-3H-furan-2-one
CID 69758595
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
sodium (4R,5S)-6-hydroxy-5-(4-methylsulfonylphenyl)-4-phenylhexanoate
CID 44323818
(3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihydro-furan-2-one
CID 44323830
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
5-[4-(Benzenesulfonyl)phenyl]-3-methylpentanoic acid
CID 53716947
Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238
Ethyl 3-fluorophenyl(phenylsulfonyl)acetate
CID 12035732

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzenesulfonyl(phenyl)methyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[benzenesulfonyl(phenyl)methyl]cyclopropane-1-carboxylate (CID 12544063) is ethyl 2-[benzenesulfonyl(phenyl)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[benzenesulfonyl(phenyl)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[benzenesulfonyl(phenyl)methyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1C(c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[benzenesulfonyl(phenyl)methyl]cyclopropane-1-carboxylate?
The InChIKey is UPBCQCHYDYKCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4S/c1-2-23-19(20)17-13-16(17)18(14-9-5-3-6-10-14)24(21,22)15-11-7-4-8-12-15/h3-12,16-18H,2,13H2,1H3.
What are the key properties of ethyl 2-[benzenesulfonyl(phenyl)methyl]cyclopropane-1-carboxylate?
ethyl 2-[benzenesulfonyl(phenyl)methyl]cyclopropane-1-carboxylate has a molecular weight of 344.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzenesulfonyl(phenyl)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 12544063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).