3-(cyclopropylmethyl)-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid

C10H14F2O4S — CID 84808371

IUPAC3-(cyclopropylmethyl)-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid
SMILESO=C(O)C1(CC2CC2)CS(=O)(=O)CCC1(F)F
InChIInChI=1S/C10H14F2O4S/c11-10(12)3-4-17(15,16)6-9(10,8(13)14)5-7-1-2-7/h7H,1-6H2,(H,13,14)
InChIKeyXWBSFXZLHQKFSA-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.31
Rot. Bonds3

About 3-(cyclopropylmethyl)-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid

3-(cyclopropylmethyl)-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid (PubChem CID 84808371) has the molecular formula C10H14F2O4S and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid
PubChem CID84808371
Molecular FormulaC10H14F2O4S
Molecular Weight268.28 g/mol
Exact Mass268.06
IUPAC Name3-(cyclopropylmethyl)-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid
SMILESO=C(O)C1(CC2CC2)CS(=O)(=O)CCC1(F)F
InChIInChI=1S/C10H14F2O4S/c11-10(12)3-4-17(15,16)6-9(10,8(13)14)5-7-1-2-7/h7H,1-6H2,(H,13,14)
InChIKeyXWBSFXZLHQKFSA-UHFFFAOYSA-N
XLogP1.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6,6-Dioxo-6lambda6-thiaspiro[2.5]octane-1-carboxylic acid
CID 62389917
1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814866
2,3-Bis[2-(trifluoromethylsulfonyl)ethyl]cyclopropane-1-carboxylic acid
CID 87352986
2-Ethyl-1-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]cyclopropane-1-carboxylic acid
CID 175185766
3-(Cyclopropylmethyl)-4-fluorothiane-3-carboxylic acid
CID 84786188
2-(4,4-Difluoro-1,1-dioxothian-3-yl)acetic acid
CID 84792114
4-(Cyclopropylmethyl)-3,3-difluorothiane-4-carboxylic acid
CID 84798139
3-(Cyclopropylmethyl)-4,4-difluorothiane-3-carboxylic acid
CID 84798140
3-Ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid
CID 84801615
3,3-Difluoro-1,1-dioxo-4-propylthiane-4-carboxylic acid
CID 84805320
4,4-Difluoro-1,1-dioxo-3-propylthiane-3-carboxylic acid
CID 84805322
4-(Cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
CID 84808370

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid?
The IUPAC name of 3-(cyclopropylmethyl)-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid (CID 84808371) is 3-(cyclopropylmethyl)-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid.
What is the SMILES notation for 3-(cyclopropylmethyl)-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid?
The canonical SMILES for 3-(cyclopropylmethyl)-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid is O=C(O)C1(CC2CC2)CS(=O)(=O)CCC1(F)F.
What is the InChIKey of 3-(cyclopropylmethyl)-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid?
The InChIKey is XWBSFXZLHQKFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O4S/c11-10(12)3-4-17(15,16)6-9(10,8(13)14)5-7-1-2-7/h7H,1-6H2,(H,13,14).
What are the key properties of 3-(cyclopropylmethyl)-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid?
3-(cyclopropylmethyl)-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid has a molecular weight of 268.28 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid is sourced from PubChem (CID 84808371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).